1,3-diethyl 2-(hydroxyimino)propanedioate

• ChemBase ID: 53628
• Molecular Formular: C7H11NO5
• Molecular Mass: 189.16594
• Monoisotopic Mass: 189.06372246
• SMILES: C(=NO)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=NO)C(=O)OCC
• InChI: InChI=1S/C7H11NO5/c1-3-12-6(9)5(8-11)7(10)13-4-2/h11H,3-4H2,1-2H3
• InChIKey: QOPCUMZEDYLUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(hydroxyimino)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(hydroxyimino)propanedioate
• Synonyms: Diethyl (hydroxyimino)malonate

Database IDs

• CAS Number: 6829-41-0
• MDL Number: MFCD00019949
• PubChem SID: 162058391
• PubChem CID: 6399380

CALCULATED PROPERTIES

• Acid pKa: 0.6205008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8680281
• LogD (pH = 7.4): -0.8693632
• Log P: 1.5070186
• Molar Refractivity: 42.6417 cm^3
• Polarizability: 16.77394 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false