Molecule ID: 96

IUPAC Name: 3-oxobutanoic acid

Description: The molecule is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It derives from a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.

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

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

InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: -0.4