4,5,6-tris(octan-3-yloxycarbonyl)benzene-1,2,3-tricarboxylic acid

Systemtic Name: 4,5,6-tris(octan-3-yloxycarbonyl)benzene-1,2,3-tricarboxylic acid Openeye Name: 4,5,6-tris(1-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid CAS Name: 4,5,6-tris[octan-3-yloxy(oxo)methyl]benzene-1,2,3-tricarboxylic acid IUPAC Name: 4,5,6-tris(octan-3-yloxycarbonyl)benzene-1,2,3-tricarboxylic acid Traditional Name: 4,5,6-tris(1-ethylhexoxycarbonyl)hemimellitic acid Formula: C36H54O12 MolecularWeight: 678.80676

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CC)OC(=O)C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)OC(CC)CCCCC)C(=O)OC(CC)CCCCC

Isomeric SMILES

CCCCCC(CC)OC(=O)C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)OC(CC)CCCCC)C(=O)OC(CC)CCCCC

InChI

InChI=1S/C36H54O12/c1-7-13-16-19-22(10-4)46-34(43)28-26(32(39)40)25(31(37)38)27(33(41)42)29(35(44)47-23(11-5)20-17-14-8-2)30(28)36(45)48-24(12-6)21-18-15-9-3/h22-24H,7-21H2,1-6H3,(H,37,38)(H,39,40)(H,41,42)