ethyl 3-oxocyclopentane-1-carboxylate

• ChemBase ID: 287231
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: O=C(C1CC(=O)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCC(=O)C1
• InChI: InChI=1S/C8H12O3/c1-2-11-8(10)6-3-4-7(9)5-6/h6H,2-5H2,1H3
• InChIKey: VGJWAMLZUUGEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxocyclopentane-1-carboxylate
• IUPAC Traditional name: ethyl 3-oxocyclopentane-1-carboxylate
• Synonyms: Ethyl 3-oxocyclopentanecarboxylate

Database IDs

• CAS Number: 5400-79-3
• PubChem SID: 180672762
• PubChem CID: 223136

CALCULATED PROPERTIES

• Acid pKa: 17.569885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7690721
• LogD (pH = 7.4): 0.7690721
• Log P: 0.7690721
• Molar Refractivity: 39.404 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%