Molecule ID: 187353

IUPAC Name: 2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid

Description: The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.

SMILES: CCCCC(COC(=O)c1ccccc1C(=O)O)CC(=O)O

SELFIES: [C][C][C][C][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 3.0