Molecule ID: 92272

IUPAC Name: 2-(2-methylpropoxycarbonyl)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 isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol.

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

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

InChI: InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 2.5