Molecule ID: 6782

IUPAC Name: bis(2-methylpropyl) benzene-1,2-dicarboxylate

Description: The molecule is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from an isobutanol.

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

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][C][C][Branch1][C][C][C]

InChI: InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 4.1