1,1,3-triethyl 1-propylpropane-1,1,3-tricarboxylate

• ChemBase ID: 167287
• Molecular Formular: C15H26O6
• Molecular Mass: 302.36334
• Monoisotopic Mass: 302.17293855
• SMILES: C(CC(CCC(=O)OCC)(C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCC(C(=O)OCC)(C(=O)OCC)CCC
• InChI: InChI=1S/C15H26O6/c1-5-10-15(13(17)20-7-3,14(18)21-8-4)11-9-12(16)19-6-2/h5-11H2,1-4H3
• InChIKey: BJVXPLMKKPKWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-triethyl 1-propylpropane-1,1,3-tricarboxylate
• IUPAC Traditional name: 1,1,3-triethyl 1-propylpropane-1,1,3-tricarboxylate
• Synonyms: 1,3,3-Hexanetricarboxylic Acid Triethyl Ester; Diethyl 2-Propyl-2-(ethoxycarbonyl)glutarate

Database IDs

• CAS Number: 32806-70-5
• PubChem SID: 162261420
• PubChem CID: 29978462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7340221
• LogD (pH = 7.4): 2.7340221
• Log P: 2.7340221
• Molar Refractivity: 76.6858 cm^3
• Polarizability: 30.727415 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Oil