butane-1,4-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one

Systemtic Name: butane-1,4-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one Openeye Name: adipic acid; butane-1,4-diol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one CAS Name: butane-1,4-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2-oxepanone IUPAC Name: butane-1,4-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one Traditional Name: adipic acid; butane-1,4-diol; 1-isocyanato-4-(4-isocyanatobenzyl)benzene; oxepan-2-one Formula: C31H40N2O10 MolecularWeight: 600.6567

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)OCC1.C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

Isomeric SMILES

C1CCC(=O)OCC1.C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

InChI

InChI=1S/C15H10N2O2.C6H10O4.C6H10O2.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;7-6-4-2-1-3-5-8-6;5-3-1-2-4-6/h1-8H,9H2;1-4H2,(H,7,8)(H,9,10);1-5H2;5-6H,1-4H2