calcium 2-methyl-2-oxidanyl-3-oxidanylidene-icosanoate dihydrate

Systemtic Name: calcium 2-methyl-2-oxidanyl-3-oxidanylidene-icosanoate dihydrate Openeye Name: calcium 2-hydroxy-2-methyl-3-oxo-icosanoate dihydrate CAS Name: calcium 2-hydroxy-2-methyl-3-oxoeicosanoate dihydrate IUPAC Name: calcium 2-hydroxy-2-methyl-3-oxoicosanoate dihydrate Traditional Name: calcium 2-hydroxy-3-keto-2-methyl-arachidate dihydrate Formula: C42H82CaO10 MolecularWeight: 787.17248

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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.O.O.[Ca+2]

Isomeric SMILES

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

InChI

InChI=1S/2C21H40O4.Ca.2H2O/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;;;/h2*25H,3-18H2,1-2H3,(H,23,24);;2*1H2/q;;+2;;/p-2