5-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol

• ChemBase ID: 305639
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c1(c(cc(cc1)CCCc1ccc(cc1O)OC)O)OC
• Canonical SMILES: COc1ccc(c(c1)O)CCCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H20O4/c1-20-14-8-7-13(15(18)11-14)5-3-4-12-6-9-17(21-2)16(19)10-12/h6-11,18-19H,3-5H2,1-2H3
• InChIKey: GDCSYNUJDYRGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol
• IUPAC Traditional name: 5-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol
• Synonyms: Broussonin E

Database IDs

• CAS Number: 90902-21-9

CALCULATED PROPERTIES

• Acid pKa: 9.550763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.031666
• LogD (pH = 7.4): 4.0286593
• Log P: 4.031704
• Molar Refractivity: 81.8854 cm^3
• Polarizability: 31.53643 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil