calcium; ethanoic acid; 2-methyl-2-oxidanyl-3-oxidanylidene-icosanoate; trihydrate

Systemtic Name: calcium; ethanoic acid; 2-methyl-2-oxidanyl-3-oxidanylidene-icosanoate; trihydrate Openeye Name: calcium; acetic acid; 2-hydroxy-2-methyl-3-oxo-icosanoate; trihydrate CAS Name: calcium; acetic acid; 2-hydroxy-2-methyl-3-oxoeicosanoate; trihydrate IUPAC Name: calcium; acetic acid; 2-hydroxy-2-methyl-3-oxoicosanoate; trihydrate Traditional Name: calcium; acetic acid; 2-hydroxy-3-keto-2-methyl-arachidate; trihydrate Formula: C44H88CaO13 MolecularWeight: 865.23972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C21H40O4.C2H4O2.Ca.3H2O/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;1-2(3)4;;;;/h2*25H,3-18H2,1-2H3,(H,23,24);1H3,(H,3,4);;3*1H2/q;;;+2;;;/p-2