ethyl 2-methyl-5-oxocyclopentane-1-carboxylate

• ChemBase ID: 285946
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1(C(=O)OCC)C(=O)CCC1C
• Canonical SMILES: CCOC(=O)C1C(C)CCC1=O
• InChI: InChI=1S/C9H14O3/c1-3-12-9(11)8-6(2)4-5-7(8)10/h6,8H,3-5H2,1-2H3
• InChIKey: LPGXYGZNLBXGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-oxocyclopentane-1-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-oxocyclopentane-1-carboxylate
• Synonyms: ethyl 2-methyl-5-oxocyclopentane-1-carboxylate

Database IDs

• MDL Number: MFCD21602674
• PubChem SID: 180671477
• PubChem CID: 560131

CALCULATED PROPERTIES

• Acid pKa: 8.635395
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8010436
• LogD (pH = 7.4): 1.7770096
• Log P: 1.5680256
• Molar Refractivity: 44.0044 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%