1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid

Systemtic Name: 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid Openeye Name: adipic acid; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol CAS Name: 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid IUPAC Name: 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid Traditional Name: adipic acid; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-methylol-propane-1,3-diol Formula: C21H30N2O9 MolecularWeight: 454.4709

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H6N2O2.C6H10O4.C6H14O3/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h2-4H,1H3;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3