4-benzoyl-2,2-dimethyloxane

• ChemBase ID: 119047
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C(=O)(C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C14H18O2/c1-14(2)10-12(8-9-16-14)13(15)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
• InChIKey: IEBQVMPRQOFLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-2,2-dimethyloxane
• IUPAC Traditional name: 4-benzoyl-2,2-dimethyloxane
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)(phenyl)methanone

Database IDs

• PubChem SID: 162107268
• PubChem CID: 3115859

CALCULATED PROPERTIES

• Acid pKa: 14.762332
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6490507
• LogD (pH = 7.4): 2.6490507
• Log P: 2.6490507
• Molar Refractivity: 64.2685 cm^3
• Polarizability: 25.078148 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true