ethyl 2-(methoxyimino)-4-oxopentanoate

• ChemBase ID: 806563
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C(=O)(C(=NOC)CC(=O)C)OCC
• Canonical SMILES: CCOC(=O)C(=NOC)CC(=O)C
• InChI: InChI=1S/C8H13NO4/c1-4-13-8(11)7(9-12-3)5-6(2)10/h4-5H2,1-3H3
• InChIKey: HDMJBDNQNKWAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methoxyimino)-4-oxopentanoate
• IUPAC Traditional name: ethyl 2-(methoxyimino)-4-oxopentanoate
• Synonyms: ETHYL 2-(METHOXYIMINO)-4-OXOPENTANOATE

Database IDs

• CAS Number: 82874-96-2

CALCULATED PROPERTIES

• Acid pKa: 17.260855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4112037
• LogD (pH = 7.4): 1.4112037
• Log P: 1.4112037
• Molar Refractivity: 45.7066 cm^3
• Polarizability: 17.825283 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%