Showing NP-Card for Methyl 5-methylhexanoate (NP0337013)

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Record Information
Version2.0
Created at2024-09-11 08:53:22 UTC
Updated at2024-09-11 08:53:23 UTC
NP-MRD IDNP0337013
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 5-methylhexanoate
DescriptionMethyl 5-methylhexanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 5-methylhexanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Methyl 5-methylhexanoate has been detected, but not quantified in, alcoholic beverages. This could make methyl 5-methylhexanoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337013 (Methyl 5-methylhexanoate)

  Mrv0541 05061306012D          

 10  9  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    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
    2.4750    1.4289    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
    1.7605    1.8414    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
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0337013 (Methyl 5-methylhexanoate)

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3D SDF for NP0337013 (Methyl 5-methylhexanoate)
  Mrv0541 05061306012D          

 10  9  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    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
    2.4750    1.4289    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
    1.7605    1.8414    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
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
VMHVFMBDCWCBHO-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.232736438892562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-methylhexanoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.2438092799999994

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023982357098737

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-methylhexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337013 (Methyl 5-methylhexanoate)
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PDB for NP0337013 (Methyl 5-methylhexanoate)
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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.288   3.437   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       4.620   2.667   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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    1    2    5                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    3    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0337013 (Methyl 5-methylhexanoate)
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SMILES for NP0337013 (Methyl 5-methylhexanoate)
COC(=O)CCCC(C)C
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INCHI for NP0337013 (Methyl 5-methylhexanoate)
InChI=1S/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
Methyl 5-methylhexanoic acidGenerator
Hexanoic acid, 5-methyl-, methyl esterHMDB
Chemical FormulaC8H16O2
Average Mass144.2114 Da
Monoisotopic Mass144.11503 Da
IUPAC Namemethyl 5-methylhexanoate
Traditional Namemethyl 5-methylhexanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCCC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3
InChI KeyVMHVFMBDCWCBHO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid methyl esters  
Alternative Parents
Substituents
  • Fatty acid methyl ester
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.76ALOGPS
logP2.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability17.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031596  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008227  
KNApSAcK IDNot Available
Chemspider ID453490  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519894  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References