4-(4-ethyl-2-methyl-phenyl)-4-nitro-butanoic acid; methylbenzene

Systemtic Name: 4-(4-ethyl-2-methyl-phenyl)-4-nitro-butanoic acid; methylbenzene Openeye Name: 4-(4-ethyl-2-methyl-phenyl)-4-nitro-butanoic acid; toluene CAS Name: 4-(4-ethyl-2-methylphenyl)-4-nitrobutanoic acid; toluene IUPAC Name: 4-(4-ethyl-2-methylphenyl)-4-nitrobutanoic acid; toluene Traditional Name: 4-(4-ethyl-2-methyl-phenyl)-4-nitro-butyric acid; toluene Formula: C20H25NO4 MolecularWeight: 343.4168

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(C=C1)C(CCC(=O)O)[N+](=O)[O-])C.CC1=CC=CC=C1

Isomeric SMILES

CCC1=CC(=C(C=C1)C(CCC(=O)O)[N+](=O)[O-])C.CC1=CC=CC=C1

InChI

InChI=1S/C13H17NO4.C7H8/c1-3-10-4-5-11(9(2)8-10)12(14(17)18)6-7-13(15)16;1-7-5-3-2-4-6-7/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,16);2-6H,1H3