calcium 2-[2-[(E)-octadec-9-enoyl]oxypropanoyloxy]propanoate

Systemtic Name: calcium 2-[2-[(E)-octadec-9-enoyl]oxypropanoyloxy]propanoate Openeye Name: calcium 2-[2-[(E)-octadec-9-enoyl]oxypropanoyloxy]propanoate CAS Name: calcium 2-[1-oxo-2-[(E)-1-oxooctadec-9-enoxy]propoxy]propanoate IUPAC Name: calcium 2-[2-[(E)-octadec-9-enoyl]oxypropanoyloxy]propanoate Traditional Name: calcium 2-[2-[(E)-octadec-9-enoyl]oxypropanoyloxy]propionate Formula: C48H82CaO12 MolecularWeight: 891.23548

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C24H42O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27);/q;;+2/p-2/b2*12-11+;