2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one

Systemtic Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one Openeye Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one CAS Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane; 2-oxepanone IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane; oxepan-2-one Traditional Name: 2-ethyl-2-methylol-propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one Formula: C24H42N2O7 MolecularWeight: 470.59948

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(CO)CO.CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1CCC(=O)OCC1

Isomeric SMILES

CCC(CO)(CO)CO.CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1CCC(=O)OCC1

InChI

InChI=1S/C12H18N2O2.C6H14O3.C6H10O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6/h10H,4-7H2,1-3H3;7-9H,2-5H2,1H3;1-5H2