1,3-diethyl 2-(3-oxopropyl)propanedioate

• ChemBase ID: 167278
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: C(=O)(C(CCC=O)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CCC=O
• InChI: InChI=1S/C10H16O5/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: FGQNJWQEVPVFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-oxopropyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-oxopropyl)propanedioate
• Synonyms: 2-(3-Oxopropyl)-propanedioic Acid 1,3-Diethyl Ester; Ethyl 2-Ethoxycarbonyl-4-formylbutanoate; (2-Formylethyl)malonic Acid Diethyl Ester; γ,γ-Dicarbethoxybutyraldehyde; Diethyl 2-(3-Oxopropyl)malonate

Database IDs

• CAS Number: 19515-61-8
• PubChem SID: 162261411
• PubChem CID: 88096

CALCULATED PROPERTIES

• Acid pKa: 12.990875
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.62755233
• LogD (pH = 7.4): 0.62755126
• Log P: 0.62755233
• Molar Refractivity: 52.5397 cm^3
• Polarizability: 20.857409 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

REFERENCES

• Bechtel, W.D., et al.: J. Pharm. Sci., 74, 1265 (1985)
• Iwata, C., et al.: Chem. Pharm. Bull., 41, 339 (1985)