4-Methyl Valeric Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Methyl-branched fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP 1.72 ALOGPS
logS -0.96 ALOGPS
Water Solubility 1.29e+01 g/l ALOGPS
logP 1.65 ChemAxon
IUPAC Name 4-methylpentanoic acid ChemAxon
Traditional IUPAC Name isocaproate ChemAxon
Molecular Weight 116.1583 ChemAxon
Monoisotopic Weight 116.083729628 ChemAxon
SMILES CC(C)CCC(O)=O ChemAxon
Molecular Formula C6H12O2 ChemAxon
InChI InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) ChemAxon
InChIKey InChIKey=FGKJLKRYENPLQH-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 37.3 ChemAxon
Refractivity 31.02 ChemAxon
Polarizability 13.06 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 5.09 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Branched-chain-amino-acid aminotransferase : in Escherichia coli (strain K12)