Molecule ID: 177730

IUPAC Name: 3,4,5-trimethyl-6-pentadecylbenzene-1,2-diol

Description: The molecule is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.

SMILES: CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][#Branch2][O]

InChI: InChI=1S/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(3)19(2)21(4)23(25)24(22)26/h25-26H,5-18H2,1-4H3

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 10.1