3-methyl-5-phenylcyclohex-2-en-1-one

• ChemBase ID: 235038
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: C1(CC(=CC(=O)C1)C)c1ccccc1
• Canonical SMILES: CC1=CC(=O)CC(C1)c1ccccc1
• InChI: InChI=1S/C13H14O/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3
• InChIKey: NIWQFOONBVIMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-methyl-5-phenylcyclohex-2-en-1-one
• Synonyms: 3-methyl-5-phenylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD22056359
• PubChem SID: 164290948
• PubChem CID: 219473

CALCULATED PROPERTIES

• Acid pKa: 19.12172
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.150202
• LogD (pH = 7.4): 3.150202
• Log P: 3.150202
• Molar Refractivity: 58.2663 cm^3
• Polarizability: 22.350513 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Product Information

• Purity: 95%