2-ethyl-3-oxidanylidene-hexanoic acid; 4-(5-oxidanylidene-3-propyl-4H-pyrazol-1-yl)benzoic acid

Systemtic Name: 2-ethyl-3-oxidanylidene-hexanoic acid; 4-(5-oxidanylidene-3-propyl-4H-pyrazol-1-yl)benzoic acid Openeye Name: 2-ethyl-3-oxo-hexanoic acid; 4-(5-oxo-3-propyl-4H-pyrazol-1-yl)benzoic acid CAS Name: 2-ethyl-3-oxohexanoic acid; 4-(5-oxo-3-propyl-4H-pyrazol-1-yl)benzoic acid IUPAC Name: 2-ethyl-3-oxohexanoic acid; 4-(5-oxo-3-propyl-4H-pyrazol-1-yl)benzoic acid Traditional Name: 2-ethyl-3-keto-hexanoic acid; 4-(5-keto-3-propyl-2-pyrazolin-1-yl)benzoic acid Formula: C21H28N2O6 MolecularWeight: 404.45682

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1)C2=CC=C(C=C2)C(=O)O.CCCC(=O)C(CC)C(=O)O

Isomeric SMILES

CCCC1=NN(C(=O)C1)C2=CC=C(C=C2)C(=O)O.CCCC(=O)C(CC)C(=O)O

InChI

InChI=1S/C13H14N2O3.C8H14O3/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(5-7-11)13(17)18;1-3-5-7(9)6(4-2)8(10)11/h4-7H,2-3,8H2,1H3,(H,17,18);6H,3-5H2,1-2H3,(H,10,11)