ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate

• ChemBase ID: 237893
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C(=O)(C(C(=O)OCC)C(C)C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C(C(=O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C15H20O3/c1-4-18-15(17)14(11(2)3)13(16)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3
• InChIKey: GLMIDTBEENEUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
• IUPAC Traditional name: ethyl 2-isopropyl-3-oxo-4-phenylbutanoate
• Synonyms: ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate

Database IDs

• MDL Number: MFCD03425831
• PubChem SID: 164293803
• PubChem CID: 10490780

CALCULATED PROPERTIES

• Acid pKa: 11.93803
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8434572
• LogD (pH = 7.4): 3.843445
• Log P: 3.610124
• Molar Refractivity: 70.5026 cm^3
• Polarizability: 27.7357 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%