Molecule ID: 6475682

IUPAC Name: 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione

Description: The molecule is a member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate acid of a sorgoleone(1-).

SMILES: C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

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

InChI: InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 6.0