calcium 4-carboxy-3-methyl-benzoate

Systemtic Name: calcium 4-carboxy-3-methyl-benzoate Openeye Name: calcium 4-carboxy-3-methyl-benzoate CAS Name: calcium 4-carboxy-3-methylbenzoate IUPAC Name: calcium 4-carboxy-3-methylbenzoate Traditional Name: calcium 4-carboxy-3-methyl-benzoate Formula: C18H14CaO8 MolecularWeight: 398.37696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)[O-])C(=O)O.CC1=C(C=CC(=C1)C(=O)[O-])C(=O)O.[Ca+2]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)[O-])C(=O)O.CC1=C(C=CC(=C1)C(=O)[O-])C(=O)O.[Ca+2]

InChI

InChI=1S/2C9H8O4.Ca/c2*1-5-4-6(8(10)11)2-3-7(5)9(12)13;/h2*2-4H,1H3,(H,10,11)(H,12,13);/q;;+2/p-2