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

Systemtic Name: (E)-4-(3,4-dinitro-2-octan-2-yl-phenyl)but-2-enoic acid Openeye Name: (E)-4-[2-(1-methylheptyl)-3,4-dinitro-phenyl]but-2-enoic acid CAS Name: (E)-4-(3,4-dinitro-2-octan-2-ylphenyl)-2-butenoic acid IUPAC Name: (E)-4-(3,4-dinitro-2-octan-2-ylphenyl)but-2-enoic acid Traditional Name: (E)-4-[2-(1-methylheptyl)-3,4-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=CC(=C1[N+](=O)[O-])[N+](=O)[O-])CC=CC(=O)O

Isomeric SMILES

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

InChI

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