2,2-dimethyl-4-(2-methylbenzoyl)oxane

• ChemBase ID: 119071
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C(=O)(c1c(C)cccc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1ccccc1C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H20O2/c1-11-6-4-5-7-13(11)14(16)12-8-9-17-15(2,3)10-12/h4-7,12H,8-10H2,1-3H3
• InChIKey: QNQDVPBBONNAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-(2-methylbenzoyl)oxane
• IUPAC Traditional name: 2,2-dimethyl-4-(2-methylbenzoyl)oxane
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)(o-tolyl)methanone

Database IDs

• PubChem SID: 162107777
• PubChem CID: 5240245

CALCULATED PROPERTIES

• Acid pKa: 14.866479
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1624722
• LogD (pH = 7.4): 3.1624722
• Log P: 3.1624722
• Molar Refractivity: 69.3097 cm^3
• Polarizability: 26.8446 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true