methyl 2-(3-oxocyclobutyl)acetate

• ChemBase ID: 289586
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: COC(=O)CC1CC(=O)C1
• Canonical SMILES: COC(=O)CC1CC(=O)C1
• InChI: InChI=1S/C7H10O3/c1-10-7(9)4-5-2-6(8)3-5/h5H,2-4H2,1H3
• InChIKey: UJPOOJZMVQMLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxocyclobutyl)acetate
• IUPAC Traditional name: methyl 2-(3-oxocyclobutyl)acetate
• Synonyms: Methyl 2-(3-oxocyclobutyl)acetate

Database IDs

• CAS Number: 1148130-30-6
• MDL Number: MFCD20134006
• PubChem SID: 180675117
• PubChem CID: 57686718

CALCULATED PROPERTIES

• Acid pKa: 18.89837
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15629698
• LogD (pH = 7.4): 0.15629698
• Log P: 0.15629698
• Molar Refractivity: 34.6295 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%