Molecule ID: 54717729

IUPAC Name: (2Z,4E)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate

Description: The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4-dienoic acid.

SMILES: CCCC(=O)/C=C/C=C(\[O-])C(=O)O

SELFIES: [C][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1/b5-3+,8-6-

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 1.7