ethyl 2-(2-oxocyclopentyl)acetate

• ChemBase ID: 294319
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: O=C(OCC)CC1C(=O)CCC1
• Canonical SMILES: CCOC(=O)CC1CCCC1=O
• InChI: InChI=1S/C9H14O3/c1-2-12-9(11)6-7-4-3-5-8(7)10/h7H,2-6H2,1H3
• InChIKey: PJMKFKUFBDXYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-oxocyclopentyl)acetate
• IUPAC Traditional name: ethyl 2-(2-oxocyclopentyl)acetate
• Synonyms: Ethyl 2-(2-oxocyclopentyl)acetate

Database IDs

• CAS Number: 20826-94-2
• PubChem SID: 180679850
• PubChem CID: 2723663

CALCULATED PROPERTIES

• Acid pKa: 18.249249
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2136408
• LogD (pH = 7.4): 1.2136408
• Log P: 1.2136408
• Molar Refractivity: 44.005 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: 95+%; 97%