sodium (2Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate

• ChemBase ID: 253034
• Molecular Formular: C9H13NaO4
• Molecular Mass: 208.18689
• Monoisotopic Mass: 208.07115318
• SMILES: C(=C(\C(=O)OCC)/[O-])/C(=O)C(C)C.[Na+]
• Canonical SMILES: CCOC(=O)/C(=C/C(=O)C(C)C)/[O-].[Na+]
• InChI: InChI=1S/C9H14O4.Na/c1-4-13-9(12)8(11)5-7(10)6(2)3;/h5-6,11H,4H2,1-3H3;/q;+1/p-1/b8-5-
• InChIKey: XTXUXOHPKJEHIQ-HGKIGUAWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate
• IUPAC Traditional name: sodium (2Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate
• Synonyms: sodium 1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate

Database IDs

• MDL Number: MFCD08691307
• PubChem SID: 164308944
• PubChem CID: 23717600

CALCULATED PROPERTIES

• Acid pKa: 10.930742
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7496094
• LogD (pH = 7.4): 1.7494831
• Log P: 1.749611
• Molar Refractivity: 59.3949 cm^3
• Polarizability: 18.289623 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.41

Product Information

• Purity: 95%