ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-5-methyl-3-oxidanylidene-octanoate

Systemtic Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-5-methyl-3-oxidanylidene-octanoate Openeye Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-5-methyl-3-oxo-octanoate CAS Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-5-methyl-3-oxooctanoic acid ethyl ester IUPAC Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-5-methyl-3-oxooctanoate Traditional Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-keto-5-methyl-caprylic acid ethyl ester Formula: C20H27NO7 MolecularWeight: 393.43088

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)CC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)OCC

Isomeric SMILES

CCCC(C)CC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)OCC

InChI

InChI=1S/C20H27NO7/c1-4-6-13(3)9-16(22)19(20(23)26-5-2)15(11-21(24)25)14-7-8-17-18(10-14)28-12-27-17/h7-8,10,13,15,19H,4-6,9,11-12H2,1-3H3