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Showing NP-Card for (3s)-3-ethyl-4-methylpentan-1-ol (NP0251007)

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Record Information
Version1.0
Created at2022-09-07 14:03:13 UTC
Updated at2022-09-07 14:03:13 UTC
NP-MRD IDNP0251007
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3s)-3-ethyl-4-methylpentan-1-ol
Description(S)-3-Ethyl-4-methylpentanol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl) (s)-3-Ethyl-4-methylpentanol is an extremely weak basic (essentially neutral) compound (based on its pKa) (s)-3-Ethyl-4-methylpentanol may be a unique S. (3s)-3-ethyl-4-methylpentan-1-ol is found in Ligusticum sinense. Cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)


  Mrv1652308041601482D          

 10  9  0  0  1  0            999 V2000
    1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  1  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
Download

3D MOL for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.7068    2.7005   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    1.6453    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    0.4081   -0.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0841   -0.2297   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.6829    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -1.2523    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -0.4687   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.7399   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -0.8241    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    3.6882   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    2.4229   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.8244    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    2.0972    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.4745    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.7881   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.5438   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -1.0434   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -1.3582    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.1844    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.2097    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    0.1125   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -2.3163   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.5368   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.3728   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.8842    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -1.8726    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.0982    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  3 15  1  6
  2 13  1  0
  2 14  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)


  Mrv1652308041601482D          

 10  9  0  0  1  0            999 V2000
    1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  1  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0251007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](CC)(CCO)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1

> <INCHI_KEY>
RWIFVESHBHTZEM-QMMMGPOBSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.672204359524663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-ethyl-4-methylpentan-1-ol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2684974686666664

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.088386797590182

> <JCHEM_PKA_STRONGEST_BASIC>
-1.885339614734054

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.4341

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-ethyl-4-methylpentan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)

Download
PDB for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)
HEADER    PROTEIN                                 04-AUG-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-AUG-16         0                                  
HETATM    1  C   UNK     0       1.897  -1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.104   3.644   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      -0.770  -0.206   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    2    3    8                                                  
CONECT    8    4    5    7   10                                             
CONECT    9    6                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)
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SMILES for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)
[H][C@](CC)(CCO)C(C)C
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INCHI for NP0251007 ((3s)-3-ethyl-4-methylpentan-1-ol)
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18O
Average Mass130.2310 Da
Monoisotopic Mass130.13577 Da
IUPAC Name(3S)-3-ethyl-4-methylpentan-1-ol
Traditional Name(3S)-3-ethyl-4-methylpentan-1-ol
CAS Registry NumberNot Available
SMILES
[H][C@](CC)(CCO)C(C)C
InChI Identifier
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1
InChI KeyRWIFVESHBHTZEM-QMMMGPOBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ligusticum sinenseLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentPrimary alcohols  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.8ALOGPS
logP2.27ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.09ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.43 m³·mol⁻¹ChemAxon
Polarizability16.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59911029  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]