Molecule ID: 6450309

IUPAC Name: (2-dodecyl-3-hydroxy-5-methylphenyl) (2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

Description: The molecule is the parent member of the class of flexirubins obtained by formal condensation of the carboxy group of 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with one of the phenolic hydroxy groups of 2-dodecyl-5-methyl resorcinol.

SMILES: CCCCCCCCCCCCc1c(O)cc(C)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)c(C)c1

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

InChI: InChI=1S/C43H54O4/c1-4-5-6-7-8-9-17-20-23-26-29-39-41(45)33-36(2)34-42(39)47-43(46)30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-38-31-32-40(44)37(3)35-38/h10-16,18-19,21-22,24-25,27-28,30-35,44-45H,4-9,17,20,23,26,29H2,1-3H3/b12-10+,13-11+,16-14+,18-15+,22-19+,24-21+,28-25+,30-27+

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 14.5