ethyl 4-cyclopentyl-3-oxobutanoate

• ChemBase ID: 798019
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C(=O)(CC(=O)CC1CCCC1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC1CCCC1
• InChI: InChI=1S/C11H18O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h9H,2-8H2,1H3
• InChIKey: NSNBPUDFVSNTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclopentyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-cyclopentyl-3-oxobutanoate
• Synonyms: 4-Cyclopentyl-3-oxo-butyric acid ethyl ester

Database IDs

• CAS Number: 68104-99-4

CALCULATED PROPERTIES

• Acid pKa: 9.448925
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3586965
• LogD (pH = 7.4): 2.3548865
• Log P: 2.3587453
• Molar Refractivity: 53.2329 cm^3
• Polarizability: 21.113459 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%