4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]benzene-1,2-diol

• ChemBase ID: 306191
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: C(=C\c1cc(c(cc1)O)O)/[C@](CCC=C(C)C)(C)C=C
• Canonical SMILES: C=C[C@@](/C=C/c1ccc(c(c1)O)O)(CCC=C(C)C)C
• InChI: InChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1
• InChIKey: ZHKCOGVKHHAUBK-NCUBBLFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]benzene-1,2-diol
• Synonyms: 3-Hydroxybakuchiol

Database IDs

• CAS Number: 178765-54-3

CALCULATED PROPERTIES

• Acid pKa: 9.282946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.321311
• LogD (pH = 7.4): 5.3157697
• Log P: 5.321382
• Molar Refractivity: 87.452 cm^3
• Polarizability: 33.029224 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil