4-[(3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol

• ChemBase ID: 126018
• Molecular Formular: C18H24O
• Molecular Mass: 256.38256
• Monoisotopic Mass: 256.18271539
• SMILES: Oc1ccc(/C=C/[C@@](C=C)(C)CCC=C(C)C)cc1
• Canonical SMILES: C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C
• InChI: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/t18-/m1/s1
• InChIKey: LFYJSSARVMHQJB-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol; 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol
• IUPAC Traditional name: 4-[(3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol; bakuchiol
• Synonyms: (+)-Bakuchiol; Bakuchiol; Bakuchiol

Database IDs

• CAS Number: 10309-37-2
• PubChem SID: 162220361
• PubChem CID: 5468522
• CHEMBL: 262344
• Chemspider ID: 4579217
• Unique Ingredient Identifier: OT12HJU3AR
• Wikipedia Title: Bakuchiol

CALCULATED PROPERTIES

• Acid pKa: 9.5281925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.624907
• LogD (pH = 7.4): 5.621745
• Log P: 5.6249475
• Molar Refractivity: 85.4711 cm^3
• Polarizability: 32.47899 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil