4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

• ChemBase ID: 304718
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: c1(ccc(cc1)/C=C/[C@@H](c1ccc(cc1)O)C=C)O
• Canonical SMILES: C=C[C@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m0/s1
• InChIKey: VEAUNWQYYMXIRB-ZRFDWSJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dien-1-yl]phenol
• IUPAC Traditional name: 4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dien-1-yl]phenol
• Synonyms: trans-Hinokiresinol

Database IDs

• CAS Number: 17676-24-3

CALCULATED PROPERTIES

• Acid pKa: 9.208788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4953403
• LogD (pH = 7.4): 4.4887447
• Log P: 4.4954247
• Molar Refractivity: 79.2693 cm^3
• Polarizability: 29.967634 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil