4-(2-methylbenzoyl)-2-(propan-2-yl)oxane

• ChemBase ID: 183827
• Molecular Formular: C16H22O2
• Molecular Mass: 246.34468
• Monoisotopic Mass: 246.16197994
• SMILES: C(=O)(c1c(C)cccc1)C1CC(OCC1)C(C)C
• Canonical SMILES: CC(C1OCCC(C1)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C16H22O2/c1-11(2)15-10-13(8-9-18-15)16(17)14-7-5-4-6-12(14)3/h4-7,11,13,15H,8-10H2,1-3H3
• InChIKey: FEROZMZLZPUJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbenzoyl)-2-(propan-2-yl)oxane
• IUPAC Traditional name: 2-isopropyl-4-(2-methylbenzoyl)oxane

Database IDs

• PubChem SID: 164239737
• PubChem CID: 3756548

CALCULATED PROPERTIES

• Acid pKa: 14.934303
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7693908
• LogD (pH = 7.4): 3.7693908
• Log P: 3.7693908
• Molar Refractivity: 73.6671 cm^3
• Polarizability: 28.68895 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds