1,3,5-trimethyl pentane-1,3,5-tricarboxylate

• ChemBase ID: 83543
• Molecular Formular: C11H18O6
• Molecular Mass: 246.25702
• Monoisotopic Mass: 246.1103383
• SMILES: O=C(C(CCC(=O)OC)CCC(=O)OC)OC
• Canonical SMILES: COC(=O)C(CCC(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C11H18O6/c1-15-9(12)6-4-8(11(14)17-3)5-7-10(13)16-2/h8H,4-7H2,1-3H3
• InChIKey: BAWAMGSZOXWVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00101999
• PubChem SID: 162070660
• PubChem CID: 225713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5956497
• LogD (pH = 7.4): 0.5956497
• Log P: 0.5956497
• Molar Refractivity: 57.8872 cm^3
• Polarizability: 23.429504 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true