iron(3+); methyl 3,4,5-tris(oxidanyl)benzoate; octadecanoate

Systemtic Name: iron(3+); methyl 3,4,5-tris(oxidanyl)benzoate; octadecanoate Openeye Name: ferric; methyl 3,4,5-trihydroxybenzoate; octadecanoate CAS Name: iron(3+); octadecanoate; 3,4,5-trihydroxybenzoic acid methyl ester IUPAC Name: iron(3+); methyl 3,4,5-trihydroxybenzoate; octadecanoate Traditional Name: ferric; stearate; 3,4,5-trihydroxybenzoic acid methyl ester Formula: C62H113FeO11 MolecularWeight: 1090.39902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].COC(=O)C1=CC(=C(C(=C1)O)O)O.[Fe+3]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].COC(=O)C1=CC(=C(C(=C1)O)O)O.[Fe+3]

InChI

InChI=1S/3C18H36O2.C8H8O5.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-13-8(12)4-2-5(9)7(11)6(10)3-4;/h3*2-17H2,1H3,(H,19,20);2-3,9-11H,1H3;/q;;;;+3/p-3