2,2-dimethyl-1-phenylbutan-1-one

• ChemBase ID: 83498
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: O=C(c1ccccc1)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C12H16O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
• InChIKey: MVDVPOYBSSFMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-phenylbutan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-phenylbutan-1-one
• Synonyms: 2,2-dimethyl-1-phenylbutan-1-one

Database IDs

• MDL Number: MFCD00102052
• PubChem SID: 162070616
• PubChem CID: 2780398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7749984
• LogD (pH = 7.4): 3.7749984
• Log P: 3.7749984
• Molar Refractivity: 54.7642 cm^3
• Polarizability: 21.457706 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true