1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate

• ChemBase ID: 179194
• Molecular Formular: C9H12O6
• Molecular Mass: 216.18798
• Monoisotopic Mass: 216.0633881
• SMILES: C(=O)(/C=C(/C(=O)OC)\CC(=O)OC)OC
• Canonical SMILES: COC(=O)C/C(=C\C(=O)OC)/C(=O)OC
• InChI: InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+
• InChIKey: DZAIBGWGBBQGPZ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate
• IUPAC Traditional name: 1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate
• Synonyms: (1E)-1-Propene-1,2,3-tricarboxylic Acid 1,2,3-Trimethyl Ester; Trimethyl trans-Aconitate; trans-Aconitic Acid Trimethyl Ester; Trimethyl (E)-Aconitate; 1-Propene-1,2,3-tricarboxylic Acid 1,2,3-Trimethyl Ester; Aconitic Acid Trimethyl Ester; NSC 67343; Trimethyl Aconitate

Database IDs

• CAS Number: 20820-77-3; 4271-99-2
• PubChem SID: 164235104
• PubChem CID: 6376716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3833119
• LogD (pH = 7.4): 0.3833119
• Log P: 0.3833119
• Molar Refractivity: 49.5378 cm^3
• Polarizability: 19.545769 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether
• Apperance: Colourless Oil; Yellow Oil

DETAILS

Toronto Research Chemicals - T795770

Protected Aconitic Acid.

Toronto Research Chemicals - T795765

Protected trans-Aconitic Acid.