butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene; hexanedioic acid

Systemtic Name: butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene; hexanedioic acid Openeye Name: adipic acid; butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene CAS Name: butane-1,4-diol; 1,3-diisocyanato-2-methylbenzene; hexanedioic acid IUPAC Name: butane-1,4-diol; 1,3-diisocyanato-2-methylbenzene; hexanedioic acid Traditional Name: adipic acid; butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene Formula: C19H26N2O8 MolecularWeight: 410.41834

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

Isomeric SMILES

CC1=C(C=CC=C1N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

InChI

InChI=1S/C9H6N2O2.C6H10O4.C4H10O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h2-4H,1H3;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2