4-ethyl 1,2-dimethyl 3,5-dimethylbenzene-1,2,4-tricarboxylate

• ChemBase ID: 796247
• Molecular Formular: C15H18O6
• Molecular Mass: 294.29982
• Monoisotopic Mass: 294.1103383
• SMILES: c1(c(c(c(c(c1)C)C(=O)OCC)C)C(=O)OC)C(=O)OC
• Canonical SMILES: CCOC(=O)c1c(C)cc(c(c1C)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C15H18O6/c1-6-21-15(18)11-8(2)7-10(13(16)19-4)12(9(11)3)14(17)20-5/h7H,6H2,1-5H3
• InChIKey: FHUSFHDCSMXIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl 1,2-dimethyl 3,5-dimethylbenzene-1,2,4-tricarboxylate
• IUPAC Traditional name: 4-ethyl 1,2-dimethyl 3,5-dimethylbenzene-1,2,4-tricarboxylate
• Synonyms: 4-ethyl 1,2-dimethyl 3,5-dimethylbenzene-1,2,4-tricarboxylate

Database IDs

• CAS Number: 56863-78-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3673275
• LogD (pH = 7.4): 3.3673275
• Log P: 3.3673275
• Molar Refractivity: 76.9649 cm^3
• Polarizability: 29.04407 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%