1-(2,2-dimethyloxan-4-yl)-2-phenylethan-1-one

• ChemBase ID: 119112
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C(=O)(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C15H20O2/c1-15(2)11-13(8-9-17-15)14(16)10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
• InChIKey: HGSNTPSHWYITNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxan-4-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(2,2-dimethyloxan-4-yl)-2-phenylethanone
• Synonyms: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-phenylethanone

Database IDs

• CAS Number: 84360-52-1
• MDL Number: MFCD00778598
• PubChem SID: 162107441
• PubChem CID: 5154210

CALCULATED PROPERTIES

• Acid pKa: 15.5079155
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.058777
• LogD (pH = 7.4): 3.058777
• Log P: 3.058777
• Molar Refractivity: 68.7244 cm^3
• Polarizability: 26.941822 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true