1,6-diisocyanatohexane; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; oxepan-2-one

Systemtic Name: 1,6-diisocyanatohexane; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; oxepan-2-one Openeye Name: 1,6-diisocyanatohexane; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; oxepan-2-one CAS Name: 1,6-diisocyanatohexane; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-oxepanone IUPAC Name: 1,6-diisocyanatohexane; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; oxepan-2-one Traditional Name: 1,6-diisocyanatohexane; 2-ethyl-2-methylol-propane-1,3-diol; oxepan-2-one Formula: C20H36N2O7 MolecularWeight: 416.50904

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(CO)CO.C1CCC(=O)OCC1.C(CCCN=C=O)CCN=C=O

Isomeric SMILES

CCC(CO)(CO)CO.C1CCC(=O)OCC1.C(CCCN=C=O)CCN=C=O

InChI

InChI=1S/C8H12N2O2.C6H14O3.C6H10O2/c11-7-9-5-3-1-2-4-6-10-8-12;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6/h1-6H2;7-9H,2-5H2,1H3;1-5H2