Molecule ID: 44176395

IUPAC Name: 3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoate

Description: The molecule is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a carboxylic ester. It derives from a succinic acid. It is a conjugate base of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid.

SMILES: COC(=O)C(O)C(C(=O)[O-])C(C)C

SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C]

InChI: InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: 1.0