1,4-diethyl 2-propanoylbutanedioate

• ChemBase ID: 86992
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: O=C(C(C(=O)CC)CC(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)CC(C(=O)OCC)C(=O)CC
• InChI: InChI=1S/C11H18O5/c1-4-9(12)8(11(14)16-6-3)7-10(13)15-5-2/h8H,4-7H2,1-3H3
• InChIKey: OZWSCJMKEPYAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-propanoylbutanedioate
• IUPAC Traditional name: 1,4-diethyl 2-propanoylbutanedioate
• Synonyms: diethyl 2-propionylsuccinate

Database IDs

• MDL Number: MFCD01318493
• PubChem SID: 162074108
• PubChem CID: 2801304

CALCULATED PROPERTIES

• Acid pKa: 6.324745
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5450228
• LogD (pH = 7.4): 0.5340448
• Log P: 1.3717613
• Molar Refractivity: 57.0421 cm^3
• Polarizability: 22.68059 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true