4-{3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl}benzene-1,3-diol

• ChemBase ID: 305787
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c1(ccc(c(c1)O)CCCc1cc(c(cc1)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1cc(CCCc2ccc(cc2O)O)ccc1O)C
• InChI: InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
• InChIKey: CMOZGCJOTGLPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl}benzene-1,3-diol
• IUPAC Traditional name: broussonin C
• Synonyms: Broussonin C

Database IDs

• CAS Number: 76045-49-3

CALCULATED PROPERTIES

• Acid pKa: 9.285631
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.7719774
• LogD (pH = 7.4): 5.766447
• Log P: 5.772048
• Molar Refractivity: 95.1827 cm^3
• Polarizability: 36.08003 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil