ethyl 3-cyclobutyl-3-oxopropanoate

• ChemBase ID: 811807
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C(=O)(CC(=O)C1CCC1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCC1
• InChI: InChI=1S/C9H14O3/c1-2-12-9(11)6-8(10)7-4-3-5-7/h7H,2-6H2,1H3
• InChIKey: HYHZQZSNOAJEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyclobutyl-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-cyclobutyl-3-oxopropanoate
• Synonyms: ETHYL 3-CYCLOBUTYL-3-OXOPROPANOATE

Database IDs

• CAS Number: 24922-01-8

CALCULATED PROPERTIES

• Acid pKa: 9.647676
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7255443
• LogD (pH = 7.4): 1.7231295
• Log P: 1.7255752
• Molar Refractivity: 44.0568 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%