2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

• ChemBase ID: 5728
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: Cc1cc(cc(c1O)C)/C=C/c1ccccc1
• Canonical SMILES: Cc1cc(/C=C/c2ccccc2)cc(c1O)C
• InChI: InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+
• InChIKey: PAHKYLUYTGBFNW-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
• IUPAC Traditional name: 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
• Synonyms: 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

Database IDs

• PubChem SID: 99444571; 160969155
• PubChem CID: 6365297

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216141
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.036356
• LogD (pH = 7.4): 5.035705
• Log P: 5.036364
• Molar Refractivity: 73.5761 cm^3
• Polarizability: 27.722214 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.71
• LOG S: -4.72
• Solubility (Water): 4.29e-03 g/l

DETAILS

DrugBank - DB08100

Drug information: experimental