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Showing NP-Card for 1-heptanol, 4-methyl-, (+-) (NP0155328)

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Record Information
Version1.0
Created at2022-09-02 12:21:44 UTC
Updated at2022-09-02 12:21:44 UTC
NP-MRD IDNP0155328
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-heptanol, 4-methyl-, (+-)
Description4-Methyl-1-heptanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1-heptanol, 4-methyl-, (+-) is found in Zanthoxylum schinifolium. Based on a literature review very few articles have been published on 4-Methyl-1-heptanol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0155328 (1-heptanol, 4-methyl-, (+-))


  Mrv1652309022214212D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0155328 (1-heptanol, 4-methyl-, (+-))

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.2709   -0.3638    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.3616   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.1048   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    0.0679    0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1961    1.5346    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -0.4122   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.2578    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.7496    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    0.0041   -0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -0.9829    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.4010    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.0184    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.4561   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    0.1108   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -1.1608   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.4690   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.5184    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.0653   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    1.6629    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    2.0055    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    0.0637   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -1.5141   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.8109    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.7994    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -1.8276   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -0.7640    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -0.5395   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
Download

3D SDF for NP0155328 (1-heptanol, 4-methyl-, (+-))


  Mrv1652309022214212D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-5-8(2)6-4-7-9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
LLUQZGDMUIMPTC-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.052456768451478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylheptan-1-ol

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.4260470373333325

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.785717956128234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0177269659895103

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.48650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-heptanol, 4-methyl-, (+-)

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0155328 (1-heptanol, 4-methyl-, (+-))

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PDB for NP0155328 (1-heptanol, 4-methyl-, (+-))
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0155328 (1-heptanol, 4-methyl-, (+-))
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SMILES for NP0155328 (1-heptanol, 4-methyl-, (+-))
CCCC(C)CCCO
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INCHI for NP0155328 (1-heptanol, 4-methyl-, (+-))
InChI=1S/C8H18O/c1-3-5-8(2)6-4-7-9/h8-9H,3-7H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18O
Average Mass130.2310 Da
Monoisotopic Mass130.13577 Da
IUPAC Name4-methylheptan-1-ol
Traditional Name1-heptanol, 4-methyl-, (+-)
CAS Registry NumberNot Available
SMILES
CCCC(C)CCCO
InChI Identifier
InChI=1S/C8H18O/c1-3-5-8(2)6-4-7-9/h8-9H,3-7H2,1-2H3
InChI KeyLLUQZGDMUIMPTC-UHFFFAOYSA-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
Zanthoxylum schinifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP3.07ALOGPS
logP2.43ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.49 m³·mol⁻¹ChemAxon
Polarizability17.05 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 ID98402  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109451  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]