ethyl 3-cyclopentyl-3-oxopropanoate

• ChemBase ID: 811806
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C(=O)(CC(=O)C1CCCC1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCCC1
• InChI: InChI=1S/C10H16O3/c1-2-13-10(12)7-9(11)8-5-3-4-6-8/h8H,2-7H2,1H3
• InChIKey: MUDKQMLLCRJCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyclopentyl-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-cyclopentyl-3-oxopropanoate
• Synonyms: 3-CYCLOPENTYL-3-OXO-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 24922-00-7

CALCULATED PROPERTIES

• Acid pKa: 9.536617
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.170104
• LogD (pH = 7.4): 2.1669881
• Log P: 2.1701438
• Molar Refractivity: 48.6578 cm^3
• Polarizability: 19.279125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%