(2Z,6Z,10Z)-6-[(acetyloxy)methyl]-12-hydroxy-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid

• ChemBase ID: 305891
• Molecular Formular: C23H36O5
• Molecular Mass: 392.52894
• Monoisotopic Mass: 392.25627425
• SMILES: CC(C(=C)CC/C(=C/CC/C(=C/CC/C(=C\CO)/C)/COC(=O)C)/C(=O)O)C
• Canonical SMILES: OC/C=C(\CC/C=C(\COC(=O)C)/CC/C=C(\C(=O)O)/CCC(=C)C(C)C)/C
• InChI: InChI=1S/C23H36O5/c1-17(2)19(4)12-13-22(23(26)27)11-7-10-21(16-28-20(5)25)9-6-8-18(3)14-15-24/h9,11,14,17,24H,4,6-8,10,12-13,15-16H2,1-3,5H3,(H,26,27)/b18-14-,21-9-,22-11-
• InChIKey: HCPOFTBPAIEYSP-MJRPPOCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,6Z,10Z)-6-[(acetyloxy)methyl]-12-hydroxy-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
• IUPAC Traditional name: (2Z,6Z,10Z)-6-[(acetyloxy)methyl]-12-hydroxy-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
• Synonyms: BBP02531

CALCULATED PROPERTIES

• Acid pKa: 4.7315073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6827312
• LogD (pH = 7.4): 1.9054266
• Log P: 4.5188117
• Molar Refractivity: 114.9068 cm^3
• Polarizability: 44.01807 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil