2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol

• ChemBase ID: 2929
• Molecular Formular: C46H70O
• Molecular Mass: 639.0474
• Monoisotopic Mass: 638.54266686
• SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/C)/C)/C)/C)C
• Canonical SMILES: C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
• InChI: InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
• InChIKey: VUNQJPPPTJIREN-CMAXTTDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol
• IUPAC Traditional name: 2-octaprenylphenol
• Synonyms: 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol

Database IDs

• PubChem SID: 46507933; 160966376
• PubChem CID: 5280832

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.333501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 15.016184
• LogD (pH = 7.4): 15.011246
• Log P: 15.016248
• Molar Refractivity: 218.8999 cm^3
• Polarizability: 82.971886 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 10.01
• LOG S: -6.45
• Solubility (Water): 2.26e-04 g/l

DETAILS

DrugBank - DB03232

Drug information: experimental