2,2-dimethyl-3-phenylcyclobutan-1-one

• ChemBase ID: 240526
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1(C(=O)CC1c1ccccc1)(C)C
• Canonical SMILES: O=C1CC(C1(C)C)c1ccccc1
• InChI: InChI=1S/C12H14O/c1-12(2)10(8-11(12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
• InChIKey: RQFJJICAYZMXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-phenylcyclobutan-1-one
• IUPAC Traditional name: 2,2-dimethyl-3-phenylcyclobutan-1-one
• Synonyms: 2,2-dimethyl-3-phenylcyclobutan-1-one

Database IDs

• MDL Number: MFCD22392163
• PubChem SID: 164296436
• PubChem CID: 12222955

CALCULATED PROPERTIES

• Acid pKa: 19.256527
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1188805
• LogD (pH = 7.4): 3.1188805
• Log P: 3.1188805
• Molar Refractivity: 52.7645 cm^3
• Polarizability: 20.738506 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%