4-methoxy-3-oxopentanenitrile

• ChemBase ID: 797870
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(#N)CC(=O)C(C)OC
• Canonical SMILES: CC(C(=O)CC#N)OC
• InChI: InChI=1S/C6H9NO2/c1-5(9-2)6(8)3-4-7/h5H,3H2,1-2H3
• InChIKey: VHHIRQWGZCPXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-oxopentanenitrile
• IUPAC Traditional name: 4-methoxy-3-oxopentanenitrile
• Synonyms: 4-Methoxy-3-oxo-pentanenitrile

Database IDs

• CAS Number: 1028843-13-1

CALCULATED PROPERTIES

• Acid pKa: 6.3714833
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39637575
• LogD (pH = 7.4): -0.6118608
• Log P: 0.4510998
• Molar Refractivity: 32.4655 cm^3
• Polarizability: 12.435976 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%