1,3,5-triethyl 3-acetylpentane-1,3,5-tricarboxylate

• ChemBase ID: 80394
• Molecular Formular: C16H26O7
• Molecular Mass: 330.37344
• Monoisotopic Mass: 330.16785317
• SMILES: O=C(C(CCC(=O)OCC)(CCC(=O)OCC)C(=O)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(CCC(=O)OCC)CCC(=O)OCC
• InChI: InChI=1S/C16H26O7/c1-5-21-13(18)8-10-16(12(4)17,15(20)23-7-3)11-9-14(19)22-6-2/h5-11H2,1-4H3
• InChIKey: KSKJPRIWCBZHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triethyl 3-acetylpentane-1,3,5-tricarboxylate
• IUPAC Traditional name: 1,3,5-triethyl 3-acetylpentane-1,3,5-tricarboxylate
• Synonyms: triethyl 3-acetylpentane-1,3,5-tricarboxylate

Database IDs

• MDL Number: MFCD00101925
• PubChem SID: 162067514
• PubChem CID: 2776076

CALCULATED PROPERTIES

• Acid pKa: 18.344427
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7434059
• LogD (pH = 7.4): 1.7434059
• Log P: 1.7434059
• Molar Refractivity: 81.9023 cm^3
• Polarizability: 32.68555 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true