4-[(1E)-5-hydroxy-7-(4-hydroxyphenyl)hept-1-en-1-yl]phenol

• ChemBase ID: 305953
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c1c(ccc(c1)/C=C/CCC(CCc1ccc(cc1)O)O)O
• Canonical SMILES: OC(CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+
• InChIKey: HLWUXTFOZZSNLD-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-5-hydroxy-7-(4-hydroxyphenyl)hept-1-en-1-yl]phenol
• IUPAC Traditional name: 4-[(1E)-5-hydroxy-7-(4-hydroxyphenyl)hept-1-en-1-yl]phenol
• Synonyms: 1,7-Bis(4-hydroxyphenyl)hept-6-en-3-ol

Database IDs

• CAS Number: 1083195-05-4

CALCULATED PROPERTIES

• Acid pKa: 9.4699
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.459335
• LogD (pH = 7.4): 4.4557166
• Log P: 4.459381
• Molar Refractivity: 90.1491 cm^3
• Polarizability: 34.405914 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder