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

Systemtic Name: butane-1,1-diol; butane-1,4-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene Openeye Name: adipic acid; butane-1,1-diol; butane-1,4-diol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene CAS Name: butane-1,1-diol; butane-1,4-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene IUPAC Name: butane-1,1-diol; butane-1,4-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene Traditional Name: adipic acid; butane-1,1-diol; butane-1,4-diol; 1-isocyanato-4-(4-isocyanatobenzyl)benzene Formula: C29H40N2O10 MolecularWeight: 576.6353

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(O)O.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

CCCC(O)O.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.C6H10O4.2C4H10O2/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;1-2-3-4(5)6;5-3-1-2-4-6/h1-8H,9H2;1-4H2,(H,7,8)(H,9,10);4-6H,2-3H2,1H3;5-6H,1-4H2