2-methyl 1,2,3-tris(prop-2-en-1-yl) propane-1,2,2,3-tetracarboxylate

• ChemBase ID: 108189
• Molecular Formular: C17H22O8
• Molecular Mass: 354.35178
• Monoisotopic Mass: 354.13146766
• SMILES: COC(=O)C(CC(=O)OCC=C)(CC(=O)OCC=C)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)C(C(=O)OC)(CC(=O)OCC=C)CC(=O)OCC=C
• InChI: InChI=1S/C17H22O8/c1-5-8-23-13(18)11-17(15(20)22-4,16(21)25-10-7-3)12-14(19)24-9-6-2/h5-7H,1-3,8-12H2,4H3
• InChIKey: FBUPIVGABKFWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl 1,2,3-tris(prop-2-en-1-yl) propane-1,2,2,3-tetracarboxylate
• IUPAC Traditional name: 2-methyl 1,2,3-tris(prop-2-en-1-yl) propane-1,2,2,3-tetracarboxylate
• Synonyms: ACETYL TRIALLYL CITRATE

Database IDs

• CAS Number: 115-72-0
• PubChem SID: 162090139
• PubChem CID: 135967

CALCULATED PROPERTIES

• Acid pKa: 15.68593
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0271962
• LogD (pH = 7.4): 2.0271962
• Log P: 1.7938628
• Molar Refractivity: 87.1606 cm^3
• Polarizability: 34.503677 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206397

MP Biomedicals Rare Chemical collection