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

Systemtic Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-5,5-dimethyl-3-oxidanylidene-octanoate Openeye Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-5,5-dimethyl-3-oxo-octanoate CAS Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-5,5-dimethyl-3-oxooctanoic acid ethyl ester IUPAC Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-5,5-dimethyl-3-oxooctanoate Traditional Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-keto-5,5-dimethyl-caprylic acid ethyl ester Formula: C21H29NO7 MolecularWeight: 407.45746

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29NO7/c1-5-9-21(3,4)11-16(23)19(20(24)27-6-2)15(12-22(25)26)14-7-8-17-18(10-14)29-13-28-17/h7-8,10,15,19H,5-6,9,11-13H2,1-4H3