3,5-dimethyl-2-oxidanyl-benzoic acid; 5-methyl-2-oxidanyl-benzoic acid; zirconium; dihydrate

Systemtic Name: 3,5-dimethyl-2-oxidanyl-benzoic acid; 5-methyl-2-oxidanyl-benzoic acid; zirconium; dihydrate Openeye Name: 2-hydroxy-3,5-dimethyl-benzoic acid; 2-hydroxy-5-methyl-benzoic acid; zirconium; dihydrate CAS Name: 2-hydroxy-3,5-dimethylbenzoic acid; 2-hydroxy-5-methylbenzoic acid; zirconium; dihydrate IUPAC Name: 2-hydroxy-3,5-dimethylbenzoic acid; 2-hydroxy-5-methylbenzoic acid; zirconium; dihydrate Traditional Name: 2-hydroxy-3,5-dimethyl-benzoic acid; 2-hydroxy-5-methyl-benzoic acid; zirconium; dihydrate Formula: C26H32O11Zr MolecularWeight: 611.74968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)O)C(=O)O.CC1=CC(=C(C(=C1)C(=O)O)O)C.CC1=CC(=C(C(=C1)C(=O)O)O)C.O.O.[Zr]

Isomeric SMILES

CC1=CC(=C(C=C1)O)C(=O)O.CC1=CC(=C(C(=C1)C(=O)O)O)C.CC1=CC(=C(C(=C1)C(=O)O)O)C.O.O.[Zr]

InChI

InChI=1S/2C9H10O3.C8H8O3.2H2O.Zr/c2*1-5-3-6(2)8(10)7(4-5)9(11)12;1-5-2-3-7(9)6(4-5)8(10)11;;;/h2*3-4,10H,1-2H3,(H,11,12);2-4,9H,1H3,(H,10,11);2*1H2;