1,8-diethyl 2,2,7,7-tetramethyloctanedioate

• ChemBase ID: 80433
• Molecular Formular: C16H30O4
• Molecular Mass: 286.407
• Monoisotopic Mass: 286.21440944
• SMILES: O=C(C(CCCCC(C(=O)OCC)(C)C)(C)C)OCC
• Canonical SMILES: CCOC(=O)C(CCCCC(C(=O)OCC)(C)C)(C)C
• InChI: InChI=1S/C16H30O4/c1-7-19-13(17)15(3,4)11-9-10-12-16(5,6)14(18)20-8-2/h7-12H2,1-6H3
• InChIKey: DXWTWLAGAIQOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diethyl 2,2,7,7-tetramethyloctanedioate
• IUPAC Traditional name: 1,8-diethyl 2,2,7,7-tetramethyloctanedioate
• Synonyms: diethyl 2,2,7,7-tetramethyloctanedioate

Database IDs

• MDL Number: MFCD00117857
• PubChem SID: 162067553
• PubChem CID: 2776110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5831966
• LogD (pH = 7.4): 4.5831966
• Log P: 4.5831966
• Molar Refractivity: 79.1274 cm^3
• Polarizability: 31.73274 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true