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Showing NP-Card for methyl 2-methylpentanoate (NP0150691)

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Record Information
Version2.0
Created at2022-09-02 06:53:09 UTC
Updated at2022-09-02 06:53:09 UTC
NP-MRD IDNP0150691
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 2-methylpentanoate
DescriptionMethyl (±)-2-methylpentanoate, also known as 2-methylvaleric acid, methyl ester or fema 3707, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl (±)-2-methylpentanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl (±)-2-methylpentanoate is an apple, berry, and fruity tasting compound. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0150691 (methyl 2-methylpentanoate)


  Mrv0541 05061308572D          

  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
    3.9039    0.6039    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
    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
    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
  4  1  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  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0150691 (methyl 2-methylpentanoate)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.1930    0.8817    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    0.5762   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -0.4500    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.8648   -0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7600   -1.9087    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.2505   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    1.4158    0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.0064   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    1.0334   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    1.9907    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    0.4629   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.4836    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    0.1508   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.4540   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.0877    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.3637    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.2620   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -1.8300    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -1.7894    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -2.9253    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    0.5739   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.3156    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    1.8863   -1.2120 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  2  0
  6  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  6
  5 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0150691 (methyl 2-methylpentanoate)


  Mrv0541 05061308572D          

  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
    3.9039    0.6039    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
    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
    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
  4  1  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  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150691

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
ZTULNMNIVVMLIU-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.046607247621326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-methylpentanoate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.0552077969999996

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059807539643905

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8162

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-methylpentanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0150691 (methyl 2-methylpentanoate)

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PDB for NP0150691 (methyl 2-methylpentanoate)
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       7.287   1.127   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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   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  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    3    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0150691 (methyl 2-methylpentanoate)
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SMILES for NP0150691 (methyl 2-methylpentanoate)
CCCC(C)C(=O)OC
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INCHI for NP0150691 (methyl 2-methylpentanoate)
InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3
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View in JSmol
Synonyms
ValueSource
Methyl (±)-2-methylpentanoic acidGenerator
2-Methylpentanoic acid methyl esterHMDB
2-Methylvaleric acid, methyl esterHMDB
FEMA 3707HMDB
Methyl 2-methylpentanoateHMDB
Pentanoic acid, 2-methyl-, methyl esterHMDB
Valeric acid, 2-methyl-, methyl esterHMDB
Methyl 2-methylpentanoic acidGenerator
Chemical FormulaC7H14O2
Average Mass130.1849 Da
Monoisotopic Mass130.09938 Da
IUPAC Namemethyl 2-methylpentanoate
Traditional Namemethyl 2-methylpentanoate
CAS Registry NumberNot Available
SMILES
CCCC(C)C(=O)OC
InChI Identifier
InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3
InChI KeyZTULNMNIVVMLIU-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid 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
logP2.34ALOGPS
logP2.06ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.82 m³·mol⁻¹ChemAxon
Polarizability15.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036237  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015095  
KNApSAcK IDNot Available
Chemspider ID453486  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519890  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]