benzene-1,3-dicarboxylic acid; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane

Systemtic Name: benzene-1,3-dicarboxylic acid; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Openeye Name: hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name: benzene-1,3-dicarboxylic acid; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane Traditional Name: hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; isophthalic acid Formula: C26H38N2O8 MolecularWeight: 506.58852

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CCCO)CCO

Isomeric SMILES

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CCCO)CCO

InChI

InChI=1S/C12H18N2O2.C8H6O4.C6H14O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;9-7(10)5-2-1-3-6(4-5)8(11)12;7-5-3-1-2-4-6-8/h10H,4-7H2,1-3H3;1-4H,(H,9,10)(H,11,12);7-8H,1-6H2