Molecule ID: 70

IUPAC Name: 4-methyl-2-oxopentanoic acid

Description: The molecule is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate.

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

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

InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 0.9