sodium 3-carboxy-3-ethyl-2-oxopentanoate

• ChemBase ID: 107235
• Molecular Formular: C8H11NaO5
• Molecular Mass: 210.15971
• Monoisotopic Mass: 210.05041773
• SMILES: [Na+].CCC(CC)(C(=O)O)C(=O)C(=O)[O-]
• Canonical SMILES: CCC(C(=O)C(=O)[O-])(C(=O)O)CC.[Na+]
• InChI: InChI=1S/C8H12O5.Na/c1-3-8(4-2,7(12)13)5(9)6(10)11;/h3-4H2,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: QCSBPPMUEVMAPS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-carboxy-3-ethyl-2-oxopentanoate
• IUPAC Traditional name: potassium 3-carboxy-3-ethyl-2-oxopentanoate
• Synonyms: ETHYL SODIUM OXALACETATE

Database IDs

• CAS Number: 52980-17-3
• PubChem SID: 162093505
• PubChem CID: 25021654

CALCULATED PROPERTIES

• Acid pKa: 3.0428977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8878132
• LogD (pH = 7.4): -4.6402125
• Log P: 1.9462403
• Molar Refractivity: 53.4484 cm^3
• Polarizability: 16.64354 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203004

MP Biomedicals Rare Chemical collection