1,1,2-triethyl 2-methylethane-1,1,2-tricarboxylate

• ChemBase ID: 111465
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: CCOC(=O)C(C)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(C(=O)OCC)C)C(=O)OCC
• InChI: InChI=1S/C12H20O6/c1-5-16-10(13)8(4)9(11(14)17-6-2)12(15)18-7-3/h8-9H,5-7H2,1-4H3
• InChIKey: JYMRIBGHCMHLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-triethyl 2-methylethane-1,1,2-tricarboxylate
• IUPAC Traditional name: 1,1,2-triethyl 2-methylethane-1,1,2-tricarboxylate
• Synonyms: TRIETHYL 1,1,2-PROPANETRICARBOXYLATE

Database IDs

• CAS Number: 6945-45-5
• PubChem SID: 162103316
• PubChem CID: 242462

CALCULATED PROPERTIES

• Acid pKa: 14.143652
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8337991
• LogD (pH = 7.4): 1.185208
• Log P: 1.3872882
• Molar Refractivity: 62.9563 cm^3
• Polarizability: 25.250114 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219307

MP Biomedicals Rare Chemical collection