Molecule ID: 551387

IUPAC Name: (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate

Description: The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid.

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

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

InChI: InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.1