3-(2-methoxyphenyl)cyclobutan-1-one

• ChemBase ID: 259660
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(c2c(OC)cccc2)CC(=O)C1
• Canonical SMILES: COc1ccccc1C1CC(=O)C1
• InChI: InChI=1S/C11H12O2/c1-13-11-5-3-2-4-10(11)8-6-9(12)7-8/h2-5,8H,6-7H2,1H3
• InChIKey: COAFDRNYVNBEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)cyclobutan-1-one
• Synonyms: 3-(2-methoxyphenyl)cyclobutan-1-one

Database IDs

• MDL Number: MFCD11848524
• PubChem SID: 164315570
• PubChem CID: 50989193

CALCULATED PROPERTIES

• Acid pKa: 19.219059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8622087
• LogD (pH = 7.4): 1.8622087
• Log P: 1.8622087
• Molar Refractivity: 50.1522 cm^3
• Polarizability: 19.551239 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%