Molecule ID: 169241

IUPAC Name: 2-(8-methylnonoxycarbonyl)benzoic acid

Description: The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isodecanol. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite and a rat metabolite.

SMILES: CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)O

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

InChI: InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 6.1