2,6-bis[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol

• ChemBase ID: 305025
• Molecular Formular: C27H26O3
• Molecular Mass: 398.49354
• Monoisotopic Mass: 398.18819469
• SMILES: c1cc(cc(c1O)c1c(c(cc(c1)CC=C)c1cc(ccc1O)CC=C)O)CC=C
• Canonical SMILES: C=CCc1cc(c2cc(CC=C)ccc2O)c(c(c1)c1cc(CC=C)ccc1O)O
• InChI: InChI=1S/C27H26O3/c1-4-7-18-10-12-25(28)21(14-18)23-16-20(9-6-3)17-24(27(23)30)22-15-19(8-5-2)11-13-26(22)29/h4-6,10-17,28-30H,1-3,7-9H2
• InChIKey: PLBCEMUNKQWXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2,6-bis[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol
• Synonyms: Dunnianol

Database IDs

• CAS Number: 139726-29-7

CALCULATED PROPERTIES

• Acid pKa: 8.286797
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 7.652008
• LogD (pH = 7.4): 7.598952
• Log P: 7.652713
• Molar Refractivity: 125.135 cm^3
• Polarizability: 50.085167 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder