Molecule ID: 17862689

IUPAC Name: 3,4-dihydroxy-4-methylhexadecanoic acid

Description: The molecule is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. It is a branched-chain fatty acid, a long-chain fatty acid, a 3-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a hexadecanoic acid.

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

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

InChI: InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2,21)15(18)14-16(19)20/h15,18,21H,3-14H2,1-2H3,(H,19,20)

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 4.8