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Showing NP-Card for 3-methoxy-3-methylhexane (NP0207056)

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Record Information
Version1.0
Created at2022-09-05 03:30:52 UTC
Updated at2022-09-05 03:30:52 UTC
NP-MRD IDNP0207056
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methoxy-3-methylhexane
Description3-Methoxy-3-methylhexane belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 3-Methoxy-3-methylhexane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-methoxy-3-methylhexane.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0207056 (3-methoxy-3-methylhexane)


  Mrv1652309052205302D          

  9  8  0  0  0  0            999 V2000
    3.3809    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0207056 (3-methoxy-3-methylhexane)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.9837    0.6787   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    0.3111   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.1698    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -0.6043    0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6925   -1.7698   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.4597   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.2099   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -1.2194    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.4351    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.6030   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    1.7156    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.0695    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    1.2894   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.4380   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -0.9461    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.6615    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.5762   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.4755   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -2.0348   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.0963   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    1.2420    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.3858   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.6747   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    2.2432   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    0.4713    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.2461    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -1.0577    3.2845 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
  4  8  1  1
  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
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for NP0207056 (3-methoxy-3-methylhexane)


  Mrv1652309052205302D          

  9  8  0  0  0  0            999 V2000
    3.3809    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)(CC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-5-7-8(3,6-2)9-4/h5-7H2,1-4H3

> <INCHI_KEY>
PCSFHUVPGSODTP-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.63702200887963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-3-methylhexane

> <JCHEM_LOGP>
2.6681225376666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142338262524022

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
40.4671

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-3-methylhexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0207056 (3-methoxy-3-methylhexane)

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PDB for NP0207056 (3-methoxy-3-methylhexane)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.311   0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    8                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    4    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 NP0207056 (3-methoxy-3-methylhexane)
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SMILES for NP0207056 (3-methoxy-3-methylhexane)
CCCC(C)(CC)OC
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INCHI for NP0207056 (3-methoxy-3-methylhexane)
InChI=1S/C8H18O/c1-5-7-8(3,6-2)9-4/h5-7H2,1-4H3
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View in JSmol
Synonyms
ValueSource
Methyl 3-methylhexan-3-yl etherChEBI
Chemical FormulaC8H18O
Average Mass130.2310 Da
Monoisotopic Mass130.13577 Da
IUPAC Name3-methoxy-3-methylhexane
Traditional Name3-methoxy-3-methylhexane
CAS Registry NumberNot Available
SMILES
CCCC(C)(CC)OC
InChI Identifier
InChI=1S/C8H18O/c1-5-7-8(3,6-2)9-4/h5-7H2,1-4H3
InChI KeyPCSFHUVPGSODTP-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentDialkyl ethers  
Alternative Parents
Substituents
  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.67ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.47 m³·mol⁻¹ChemAxon
Polarizability16.64 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 ID486972  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound560189  
PDB IDNot Available
ChEBI ID84286  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]