Molecule ID: 1967

IUPAC Name: 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

Description: The molecule is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones.

SMILES: CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O

SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=C][C][C][C][C][C][#C][C][C][C][C][#C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O]

InChI: InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 3.9