calcium 3-docosoxycarbonylbenzoate

Systemtic Name: calcium 3-docosoxycarbonylbenzoate Openeye Name: calcium 3-docosoxycarbonylbenzoate CAS Name: calcium 3-[docosoxy(oxo)methyl]benzoate IUPAC Name: calcium 3-docosoxycarbonylbenzoate Traditional Name: calcium 3-behenyloxycarbonylbenzoate Formula: C30H49CaO4+ MolecularWeight: 513.78566

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC(=C1)C(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC(=C1)C(=O)[O-].[Ca+2]

InChI

InChI=1S/C30H50O4.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-34-30(33)28-24-22-23-27(26-28)29(31)32;/h22-24,26H,2-21,25H2,1H3,(H,31,32);/q;+2/p-1