sodium 1,3-diethoxy-2-(ethoxycarbonyl)-1,3-dioxopropan-2-ide

• ChemBase ID: 178822
• Molecular Formular: C10H15NaO6
• Molecular Mass: 254.21227
• Monoisotopic Mass: 254.07663248
• SMILES: C(=O)(OCC)[C-](C(=O)OCC)C(=O)OCC.[Na+]
• Canonical SMILES: CCOC(=O)[C-](C(=O)OCC)C(=O)OCC.[Na+]
• InChI: InChI=1S/C10H15O6.Na/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3;/h4-6H2,1-3H3;/q-1;+1
• InChIKey: UKWMITKBVUKHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-diethoxy-2-(ethoxycarbonyl)-1,3-dioxopropan-2-ide
• IUPAC Traditional name: sodium 1,3-diethoxy-2-(ethoxycarbonyl)-1,3-dioxopropan-2-ide
• Synonyms: Sodium Triethyl Methanetricarboxylate; Methanetricarboxylic Acid Triethyl EsterSodium; Triethyl Sodium Methanetricarboxylate

Database IDs

• CAS Number: 68922-87-2
• PubChem SID: 164234732
• PubChem CID: 4691621

CALCULATED PROPERTIES

• Acid pKa: 6.862826
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8933798
• LogD (pH = 7.4): 0.27555352
• Log P: 0.91166764
• Molar Refractivity: 52.711 cm^3
• Polarizability: 21.486036 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid