4,4-dimethylazetidin-2-one

• ChemBase ID: 278100
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1(=O)NC(C1)(C)C
• Canonical SMILES: O=C1CC(N1)(C)C
• InChI: InChI=1S/C5H9NO/c1-5(2)3-4(7)6-5/h3H2,1-2H3,(H,6,7)
• InChIKey: IGWGXZKGWFYOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylazetidin-2-one
• IUPAC Traditional name: 4,4-dimethylazetidin-2-one
• Synonyms: 4,4-dimethylazetidin-2-one

Database IDs

• MDL Number: MFCD14708146
• PubChem SID: 164334010
• PubChem CID: 544627

CALCULATED PROPERTIES

• Acid pKa: 14.630547
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17111881
• LogD (pH = 7.4): -0.17111883
• Log P: -0.17111881
• Molar Refractivity: 26.5599 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.494

Product Information

• Purity: 95%