Molecule ID: 12444628

IUPAC Name: 3-[(8Z,11Z)-pentadeca-8,11-dienyl]benzene-1,2-diol

Description: The molecule is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.

SMILES: CCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1O

SELFIES: [C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]

InChI: InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7-

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 7.4