Molecule ID: 5312

IUPAC Name: 4,6-dioxoheptanoic acid

Description: The molecule is a dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is a beta-diketone and a dioxo monocarboxylic acid.

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

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

InChI: InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: -0.8