methyl 2-(3-oxocyclopentyl)acetate

• ChemBase ID: 294620
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: COC(=O)CC1CCC(=O)C1
• Canonical SMILES: COC(=O)CC1CCC(=O)C1
• InChI: InChI=1S/C8H12O3/c1-11-8(10)5-6-2-3-7(9)4-6/h6H,2-5H2,1H3
• InChIKey: CPXMFVOUUXTIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxocyclopentyl)acetate
• IUPAC Traditional name: methyl 2-(3-oxocyclopentyl)acetate
• Synonyms: Methyl 2-(3-oxocyclopentyl)acetate

Database IDs

• CAS Number: 2630-38-8
• MDL Number: MFCD00154575
• PubChem SID: 180680151
• PubChem CID: 11355614

CALCULATED PROPERTIES

• Acid pKa: 19.835653
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60086566
• LogD (pH = 7.4): 0.60086566
• Log P: 0.60086566
• Molar Refractivity: 39.2305 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+%