3-(benzyloxy)-2,2-dimethylcyclobutan-1-one

• ChemBase ID: 247594
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1(C(=O)CC1OCc1ccccc1)(C)C
• Canonical SMILES: O=C1CC(C1(C)C)OCc1ccccc1
• InChI: InChI=1S/C13H16O2/c1-13(2)11(14)8-12(13)15-9-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
• InChIKey: OQYCKJLAKYHLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2,2-dimethylcyclobutan-1-one
• IUPAC Traditional name: 3-(benzyloxy)-2,2-dimethylcyclobutan-1-one
• Synonyms: 3-(benzyloxy)-2,2-dimethylcyclobutan-1-one

Database IDs

• MDL Number: MFCD21755679
• PubChem SID: 164303504
• PubChem CID: 66366390

CALCULATED PROPERTIES

• Acid pKa: 17.159914
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9907534
• LogD (pH = 7.4): 2.9907534
• Log P: 2.9907534
• Molar Refractivity: 58.8462 cm^3
• Polarizability: 23.250826 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%