hexane-1,6-diol; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one

Systemtic Name: hexane-1,6-diol; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one Openeye Name: hexane-1,6-diol; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one CAS Name: hexane-1,6-diol; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; 2-oxepanone IUPAC Name: hexane-1,6-diol; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one Traditional Name: hexane-1,6-diol; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one Formula: C27H46N2O6 MolecularWeight: 494.66394

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)OCC1.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O.C(CCCO)CCO

Isomeric SMILES

C1CCC(=O)OCC1.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O.C(CCCO)CCO

InChI

InChI=1S/C15H22N2O2.C6H10O2.C6H14O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8/h12-15H,1-9H2;1-5H2;7-8H,1-6H2