1,1,2-triethyl 1-(2-cyanoethyl)-2-methylethane-1,1,2-tricarboxylate

• ChemBase ID: 106925
• Molecular Formular: C15H23NO6
• Molecular Mass: 313.34622
• Monoisotopic Mass: 313.15253746
• SMILES: CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: N#CCCC(C(C(=O)OCC)C)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C15H23NO6/c1-5-20-12(17)11(4)15(9-8-10-16,13(18)21-6-2)14(19)22-7-3/h11H,5-9H2,1-4H3
• InChIKey: SIMLAXQBSRSEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-triethyl 1-(2-cyanoethyl)-2-methylethane-1,1,2-tricarboxylate
• IUPAC Traditional name: 1,1,2-triethyl 1-(2-cyanoethyl)-2-methylethane-1,1,2-tricarboxylate
• Synonyms: TRIETHYL 1-CYANO-3,3,4-PENTANETRICARBOXYLATE

Database IDs

• CAS Number: 3228-31-7
• PubChem SID: 162087725
• PubChem CID: 252154

CALCULATED PROPERTIES

• Acid pKa: 15.948757
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5701469
• LogD (pH = 7.4): 1.5701469
• Log P: 1.5701469
• Molar Refractivity: 77.304 cm^3
• Polarizability: 30.621025 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201926

MP Biomedicals Rare Chemical collection