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Showing NP-Card for isopropyl isovalerate (NP0271050)

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Record Information
Version2.0
Created at2022-09-08 17:12:30 UTC
Updated at2022-09-08 17:12:30 UTC
NP-MRD IDNP0271050
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisopropyl isovalerate
DescriptionIsopropyl 3-methylbutanoate, also known as iso-propyl iso-valerate or 1-methylethyl 3-methylbutanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl 3-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Isopropyl 3-methylbutanoate is an apple, fruity, and pineapple tasting compound. isopropyl isovalerate is found in Globicephala melas. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0271050 (isopropyl isovalerate)


  Mrv0541 05061306192D          

 10  9  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for NP0271050 (isopropyl isovalerate)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.7795   -0.9884    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    0.4434    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    1.1836   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.6753   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.0079    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.7107    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.1721   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4088    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    0.6857    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.3436   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -1.6207    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.4188   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -1.0148    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    0.8718    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.6889   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    2.2278   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    1.2033   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    1.7700   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    0.3353   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.0185    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    1.5625   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.0747    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.3426    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -1.7421   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -2.1813   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.7972   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for NP0271050 (isopropyl isovalerate)


  Mrv0541 05061306192D          

 10  9  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271050

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3

> <INCHI_KEY>
ZOIRKXLFEHOVER-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.029711879984905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.1280549293333335

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043130415119647

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.356700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0271050 (isopropyl isovalerate)

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PDB for NP0271050 (isopropyl isovalerate)
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       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   10                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0271050 (isopropyl isovalerate)
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SMILES for NP0271050 (isopropyl isovalerate)
CC(C)CC(=O)OC(C)C
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INCHI for NP0271050 (isopropyl isovalerate)
InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
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View in JSmol
Synonyms
ValueSource
Isopropyl 3-methylbutanoic acidGenerator
1-Methylethyl 3-methylbutanoateHMDB
9-HeptacosanoneHMDB
Butanoic acid, 3-methyl-, 1-methylethyl esterHMDB
FEMA 2961HMDB
Iso-propyl iso-valerateHMDB
Isopropyl 3-methylbutyrateHMDB
Isopropyl isopentanoateHMDB
Isopropyl isovalerateHMDB
Isopropyl isovalianateHMDB
Isovaleric acid, isopropyl esterHMDB
Chemical FormulaC8H16O2
Average Mass144.2114 Da
Monoisotopic Mass144.11503 Da
IUPAC Namepropan-2-yl 3-methylbutanoate
Traditional Nameisopropyl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)OC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
InChI KeyZOIRKXLFEHOVER-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
Globicephala melasLOTUS Database
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
    • 

  • 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
logP2.56ALOGPS
logP2.13ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability17.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032046  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008750  
KNApSAcK IDNot Available
Chemspider ID55775  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61914  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]