Molecule ID: 91703267

IUPAC Name: 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate

Description: The molecule is a dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an ethanol and a 2-phenylethanol.

SMILES: CCOC(=O)C(C)(C)C(=O)OCCc1ccccc1

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

InChI: InChI=1S/C15H20O4/c1-4-18-13(16)15(2,3)14(17)19-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 3.4