3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

• ChemBase ID: 119078
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1=C(CC(CC1=O)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1CC(=CC(=O)C1)O
• InChI: InChI=1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,8,10,14H,6-7H2,1H3
• InChIKey: VMWQNDYIARTQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
• Synonyms: 5-hydroxy-4'-methoxy-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one

Database IDs

• PubChem SID: 162107385
• PubChem CID: 3764687

CALCULATED PROPERTIES

• Acid pKa: 8.615218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9220823
• LogD (pH = 7.4): 1.8967391
• Log P: 1.9224153
• Molar Refractivity: 62.4938 cm^3
• Polarizability: 23.613981 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true