Molecule ID: 49

IUPAC Name: 3-methyl-2-oxobutanoic acid

Description: The molecule is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.

SMILES: CC(C)C(=O)C(=O)O

SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 0.7