ethyl 3-oxo(5,5,5-2H3)pentanoate

• ChemBase ID: 168710
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(C(=O)CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC(=O)CC
• InChI: InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
• InChIKey: UDRCONFHWYGWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo(5,5,5-^2H₃)pentanoate
• IUPAC Traditional name: ethyl 3-oxo(5,5,5-^2H₃)pentanoate
• Synonyms: 3-Oxopentanoic Acid Ethyl Ester; 3-Oxovaleric Acid Ethyl Ester; Ethyl 3-Ketopentanoate; Ethyl 3-Oxopentanoate; Ethyl 3-Oxovalerate; Ethyl Propanoylacetate; Ethyl Propioacetate; Ethyl .beta.-oxovalerate; NSC 7251; NSC 78662; Propionylacetic Acid Ethyl Ester; Ethyl Propionylacetate-d3

Database IDs

• PubChem SID: 162262842
• PubChem CID: 71316653

CALCULATED PROPERTIES

• Acid pKa: 9.953816
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4350642
• LogD (pH = 7.4): 1.4338686
• Log P: 1.2017461
• Molar Refractivity: 36.6835 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E925397

An intermediate of Rosuvastatin (R700502).