4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol

• ChemBase ID: 305708
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: c1(ccc(c(c1)OC)CCCc1ccc(cc1)O)O
• Canonical SMILES: COc1cc(O)ccc1CCCc1ccc(cc1)O
• InChI: InChI=1S/C16H18O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
• InChIKey: CJJJQWAYMRTLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol
• IUPAC Traditional name: 4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol
• Synonyms: Broussonin B

Database IDs

• CAS Number: 73731-86-9

CALCULATED PROPERTIES

• Acid pKa: 9.721351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.189349
• LogD (pH = 7.4): 4.187318
• Log P: 4.1893754
• Molar Refractivity: 75.4222 cm^3
• Polarizability: 29.018742 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder