1,3,5-trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate

• ChemBase ID: 80412
• Molecular Formular: C13H22O6
• Molecular Mass: 274.31018
• Monoisotopic Mass: 274.14163842
• SMILES: O=C(C(C(CC(=O)OC)(C)C)CCC(=O)OC)OC
• Canonical SMILES: COC(=O)CCC(C(CC(=O)OC)(C)C)C(=O)OC
• InChI: InChI=1S/C13H22O6/c1-13(2,8-11(15)18-4)9(12(16)19-5)6-7-10(14)17-3/h9H,6-8H2,1-5H3
• InChIKey: QLGFGDPJZPHUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate
• IUPAC Traditional name: 1,3,5-trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate
• Synonyms: trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate

Database IDs

• MDL Number: MFCD00114017
• PubChem SID: 162067532
• PubChem CID: 2776092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1827159
• LogD (pH = 7.4): 1.1827159
• Log P: 1.1827159
• Molar Refractivity: 66.9109 cm^3
• Polarizability: 27.073582 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true