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Showing NP-Card for 2-methylhexanoic acid (NP0295640)

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Record Information
Version2.0
Created at2022-09-10 04:44:07 UTC
Updated at2022-09-10 04:44:07 UTC
NP-MRD IDNP0295640
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methylhexanoic acid
Description2-Methylhexanoic acid, also known as alpha -methylcaproic acid or 2-methylhexanoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2-Methylhexanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methylhexanoic acid is a cheese, fatty, and fruity tasting compound. 2-methylhexanoic acid is found in Bothriochloa bladhii. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295640 (2-methylhexanoic acid)


  Mrv0541 05061306012D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    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
    3.9039    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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0295640 (2-methylhexanoic acid)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.9792   -0.3162   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -0.3962    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.8805   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    0.9002    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -0.2298    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6292   -0.1125   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.0862    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    0.8961    2.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.9858    1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.1254   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.3085   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -1.3292   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.3725    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2852   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.7063    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.0992   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    0.8012    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    1.8909    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -1.2156    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.7862   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -1.0481   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.0707   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -1.9463    0.9988 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
  5  6  1  0
  5  7  1  0
  7  9  1  0
  7  8  2  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  0
  4 18  1  0
  5 19  1  6
  6 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0295640 (2-methylhexanoic acid)


  Mrv0541 05061306012D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    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
    3.9039    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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

> <INCHI_KEY>
CVKMFSAVYPAZTQ-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.999152089251343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhexanoic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.3538824060000003

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.103145930174855

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.6481

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylhexanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0295640 (2-methylhexanoic acid)

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PDB for NP0295640 (2-methylhexanoic acid)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621   4.977   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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0295640 (2-methylhexanoic acid)
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SMILES for NP0295640 (2-methylhexanoic acid)
CCCCC(C)C(O)=O
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INCHI for NP0295640 (2-methylhexanoic acid)
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
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View in JSmol
Synonyms
ValueSource
2-MethylhexanoateGenerator
2-Methyl-hexanoic acidHMDB
2-Methylcaproic acidHMDB
alpha -Methylcaproic acidHMDB
alpha-Methylcaproic acidHMDB
FEMA 3191HMDB
Hexane-2-carboxylic acidHMDB
2-Methyl-hexanoateGenerator
Chemical FormulaC7H14O2
Average Mass130.1849 Da
Monoisotopic Mass130.09938 Da
IUPAC Name2-methylhexanoic acid
Traditional Name2-methylhexanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC(C)C(O)=O
InChI Identifier
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChI KeyCVKMFSAVYPAZTQ-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
Bothriochloa bladhiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Branched fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.2ALOGPS
logP2.35ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.65 m³·mol⁻¹ChemAxon
Polarizability15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031594  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008224  
KNApSAcK IDNot Available
Chemspider ID19450  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20653  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]