sodium 3-ethoxy-3-oxoprop-1-en-1-olate

• ChemBase ID: 243933
• Molecular Formular: C5H7NaO3
• Molecular Mass: 138.09705
• Monoisotopic Mass: 138.02928837
• SMILES: C(=C\[O-])/C(=O)OCC.[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)OCC.[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-2-8-5(7)3-4-6;/h3-4,6H,2H2,1H3;/q;+1/p-1
• InChIKey: ITWVTNYFGKFDGE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-ethoxy-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium 3-ethoxy-3-oxoprop-1-en-1-olate
• Synonyms: sodium 3-ethoxy-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD00234954
• PubChem SID: 164299843
• PubChem CID: 23663474

CALCULATED PROPERTIES

• Acid pKa: 8.16352
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.677629
• LogD (pH = 7.4): 0.6095249
• Log P: 0.67857015
• Molar Refractivity: 39.3371 cm^3
• Polarizability: 10.854686 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.841

Product Information

• Purity: 95%