Molecule ID: 69

IUPAC Name: 2-hydroxy-6-oxohepta-2,4-dienoic acid

Description: The molecule is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate.

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

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

InChI: InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 0.2