calcium; octadecanoate; (E)-octadec-9-enoate; propane-1,2,3-triol

Systemtic Name: calcium; octadecanoate; (E)-octadec-9-enoate; propane-1,2,3-triol Openeye Name: calcium; glycerol; octadecanoate; (E)-octadec-9-enoate CAS Name: calcium; octadecanoate; (E)-9-octadecenoate; propane-1,2,3-triol IUPAC Name: calcium; octadecanoate; (E)-octadec-9-enoate; propane-1,2,3-triol Traditional Name: calcium; glycerol; (E)-octadec-9-enoate; stearate Formula: C39H76CaO7 MolecularWeight: 697.09454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].C(C(CO)O)O.[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].C(C(CO)O)O.[Ca+2]

InChI

InChI=1S/C18H36O2.C18H34O2.C3H8O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;/q;;;+2/p-2/b;10-9+;;