2-ethyl-2-(hydroxymethyl)propane-1,3-diol; (E)-octadec-9-enoic acid

Systemtic Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; (E)-octadec-9-enoic acid Openeye Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; (E)-octadec-9-enoic acid CAS Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; (E)-9-octadecenoic acid IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; (E)-octadec-9-enoic acid Traditional Name: elaidic acid; 2-ethyl-2-methylol-propane-1,3-diol Formula: C60H116O9 MolecularWeight: 981.55764

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCC(CO)(CO)CO

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCC(CO)(CO)CO

InChI

InChI=1S/3C18H34O2.C6H14O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-6(3-7,4-8)5-9/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);7-9H,2-5H2,1H3/b3*10-9+;