calcium (E)-4-octadecoxy-4-oxidanylidene-but-2-enoate

Systemtic Name: calcium (E)-4-octadecoxy-4-oxidanylidene-but-2-enoate Openeye Name: calcium (E)-4-octadecoxy-4-oxo-but-2-enoate CAS Name: calcium (E)-4-octadecoxy-4-oxo-2-butenoate IUPAC Name: calcium (E)-4-octadecoxy-4-oxobut-2-enoate Traditional Name: calcium (E)-4-keto-4-stearyloxy-but-2-enoate Formula: C44H78CaO8 MolecularWeight: 775.16332

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].[Ca+2]

Isomeric SMILES

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

InChI

InChI=1S/2C22H40O4.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h2*18-19H,2-17,20H2,1H3,(H,23,24);/q;;+2/p-2/b2*19-18+;