ethyl 2-cyclopentyl-2-oxoacetate

• ChemBase ID: 180540
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C(=O)(C(=O)C1CCCC1)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1CCCC1
• InChI: InChI=1S/C9H14O3/c1-2-12-9(11)8(10)7-5-3-4-6-7/h7H,2-6H2,1H3
• InChIKey: WOJWUNMAGJRHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyclopentyl-2-oxoacetate
• IUPAC Traditional name: ethyl 2-cyclopentyl-2-oxoacetate
• Synonyms: Ethyl cyclopentyl(oxo)acetate; Cyclopentyl-oxo-acetic acid ethyl ester

Database IDs

• CAS Number: 33537-18-7
• MDL Number: MFCD09055346
• PubChem SID: 164236450
• PubChem CID: 10953950

CALCULATED PROPERTIES

• Acid pKa: 18.913298
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4708428
• LogD (pH = 7.4): 2.4708428
• Log P: 2.4708428
• Molar Refractivity: 44.1086 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%