1,4-diisocyanatocyclohexane; hexanedioic acid; hexane-1,6-diol

Systemtic Name: 1,4-diisocyanatocyclohexane; hexanedioic acid; hexane-1,6-diol Openeye Name: adipic acid; 1,4-diisocyanatocyclohexane; hexane-1,6-diol CAS Name: 1,4-diisocyanatocyclohexane; hexanedioic acid; hexane-1,6-diol IUPAC Name: 1,4-diisocyanatocyclohexane; hexanedioic acid; hexane-1,6-diol Traditional Name: adipic acid; 1,4-diisocyanatocyclohexane; hexane-1,6-diol Formula: C20H34N2O8 MolecularWeight: 430.49256

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1N=C=O)N=C=O.C(CCCO)CCO.C(CCC(=O)O)CC(=O)O

Isomeric SMILES

C1CC(CCC1N=C=O)N=C=O.C(CCCO)CCO.C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C8H10N2O2.C6H10O4.C6H14O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8/h7-8H,1-4H2;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2