2,2-dimethylpropane-1,3-diol; hexanedioic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane

Systemtic Name: 2,2-dimethylpropane-1,3-diol; hexanedioic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Openeye Name: adipic acid; 2,2-dimethylpropane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane CAS Name: 2,2-dimethylpropane-1,3-diol; hexanedioic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name: 2,2-dimethylpropane-1,3-diol; hexanedioic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane Traditional Name: adipic acid; 2,2-dimethylpropane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Formula: C23H40N2O8 MolecularWeight: 472.5723

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.CC(C)(CO)CO.C(CCC(=O)O)CC(=O)O

Isomeric SMILES

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.CC(C)(CO)CO.C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C12H18N2O2.C6H10O4.C5H12O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7/h10H,4-7H2,1-3H3;1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3