2-(3-methylbut-2-en-1-yl)-4-[(2E)-3-phenylprop-2-en-1-yl]benzene-1,3-diol

• ChemBase ID: 305977
• Molecular Formular: C20H22O2
• Molecular Mass: 294.38748
• Monoisotopic Mass: 294.16197994
• SMILES: c1(ccc(c(c1CC=C(C)C)O)C/C=C/c1ccccc1)O
• Canonical SMILES: CC(=CCc1c(O)ccc(c1O)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H22O2/c1-15(2)11-13-18-19(21)14-12-17(20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11-12,14,21-22H,10,13H2,1-2H3/b9-6+
• InChIKey: ZNSCEKVBALMYBG-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-4-[(2E)-3-phenylprop-2-en-1-yl]benzene-1,3-diol
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-4-[(2E)-3-phenylprop-2-en-1-yl]benzene-1,3-diol
• Synonyms: BBP02652

CALCULATED PROPERTIES

• Acid pKa: 8.943932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7962365
• LogD (pH = 7.4): 5.7842216
• Log P: 5.796392
• Molar Refractivity: 94.3184 cm^3
• Polarizability: 35.506744 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil