Molecule ID: 93439

IUPAC Name: [2,4,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

Description: The molecule is a diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite.

SMILES: CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C

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

InChI: InChI=1S/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 4.7