(E)-4-(2,3-dinitro-4-octan-2-yl-phenyl)but-2-enoic acid

Systemtic Name: (E)-4-(2,3-dinitro-4-octan-2-yl-phenyl)but-2-enoic acid Openeye Name: (E)-4-[4-(1-methylheptyl)-2,3-dinitro-phenyl]but-2-enoic acid CAS Name: (E)-4-(2,3-dinitro-4-octan-2-ylphenyl)-2-butenoic acid IUPAC Name: (E)-4-(2,3-dinitro-4-octan-2-ylphenyl)but-2-enoic acid Traditional Name: (E)-4-[4-(1-methylheptyl)-2,3-dinitro-phenyl]but-2-enoic acid Formula: C18H24N2O6 MolecularWeight: 364.39296

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)C1=C(C(=C(C=C1)CC=CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCC(C)C1=C(C(=C(C=C1)C/C=C/C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H24N2O6/c1-3-4-5-6-8-13(2)15-12-11-14(9-7-10-16(21)22)17(19(23)24)18(15)20(25)26/h7,10-13H,3-6,8-9H2,1-2H3,(H,21,22)/b10-7+