1,1,5-triethyl pentane-1,1,5-tricarboxylate

• ChemBase ID: 167323
• Molecular Formular: C14H24O6
• Molecular Mass: 288.33676
• Monoisotopic Mass: 288.15728849
• SMILES: C(CCCCC(=O)OCC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C14H24O6/c1-4-18-12(15)10-8-7-9-11(13(16)19-5-2)14(17)20-6-3/h11H,4-10H2,1-3H3
• InChIKey: REQNYFWMQIAVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,5-triethyl pentane-1,1,5-tricarboxylate
• IUPAC Traditional name: 1,1,5-triethyl pentane-1,1,5-tricarboxylate
• Synonyms: 1,1,5-Pentanetricarboxylic Acid 1,1,5-Triethyl Ester; Triethyl 1,1,7-Heptanetrioate; Triethyl 1,1,5-Pentanetricarboxylate; Diethyl-2-carbethoxypimelate

Database IDs

• CAS Number: 53007-36-6
• PubChem SID: 162261456
• PubChem CID: 4055421

CALCULATED PROPERTIES

• Acid pKa: 14.549541
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1780078
• LogD (pH = 7.4): 2.1780078
• Log P: 2.1780078
• Molar Refractivity: 72.1848 cm^3
• Polarizability: 28.899466 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Oil
• Boiling Point: 175-182°C