ethyl 3-oxo-3-(2-phenylcyclopropyl)propanoate

• ChemBase ID: 806246
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C(=O)(CC(=O)C1C(C1)c1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C14H16O3/c1-2-17-14(16)9-13(15)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
• InChIKey: IQYXQOWNRBJGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(2-phenylcyclopropyl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(2-phenylcyclopropyl)propanoate
• Synonyms: TRANS-3-OXO-3-(2-PHENYL-CYCLOPROPYL)-PROPIONIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 10.372384
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7018237
• LogD (pH = 7.4): 2.7013676
• Log P: 2.7018297
• Molar Refractivity: 64.0994 cm^3
• Polarizability: 25.167934 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%