sodium (1Z)-2-methyl-3-oxobut-1-en-1-olate

• ChemBase ID: 174059
• Molecular Formular: C5H7NaO2
• Molecular Mass: 122.09765
• Monoisotopic Mass: 122.03437375
• SMILES: C(=C\[O-])(\C(=O)C)/C.[Na+]
• Canonical SMILES: [O-]/C=C(\C(=O)C)/C.[Na+]
• InChI: InChI=1S/C5H8O2.Na/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3-
• InChIKey: VZUJKSCAQOORQX-LNKPDPKZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1Z)-2-methyl-3-oxobut-1-en-1-olate
• IUPAC Traditional name: sodium (1Z)-2-methyl-3-oxobut-1-en-1-olate
• Synonyms: 2-Methyl-3-oxo-butanal Sodium Salt; 2-Methyl-3-oxobutanal Sodium Salt

Database IDs

• CAS Number: 35116-41-7
• PubChem SID: 164229969
• PubChem CID: 23663473

CALCULATED PROPERTIES

• Acid pKa: 8.75131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6674675
• LogD (pH = 7.4): 0.64879405
• Log P: 0.66771084
• Molar Refractivity: 37.7276 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water