ethyl 3-oxo-5-phenylpentanoate

• ChemBase ID: 245516
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(C(=O)OCC)C(=O)CCc1ccccc1
• Canonical SMILES: CCOC(=O)CC(=O)CCc1ccccc1
• InChI: InChI=1S/C13H16O3/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
• InChIKey: PRDJGEFZGPKCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-5-phenylpentanoate
• IUPAC Traditional name: ethyl 3-oxo-5-phenylpentanoate
• Synonyms: ethyl 3-oxo-5-phenylpentanoate

Database IDs

• MDL Number: MFCD00041348
• PubChem SID: 164301426
• PubChem CID: 61162

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.5248995
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.013448
• LogD (pH = 7.4): 3.0131266
• Log P: 2.7801187
• Molar Refractivity: 61.3795 cm^3
• Polarizability: 24.054482 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%