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

Systemtic Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxidanylidene-5-propyl-octanoate Openeye Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxo-5-propyl-octanoate CAS Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-3-oxo-5-propyloctanoic acid ethyl ester IUPAC Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-3-oxo-5-propyloctanoate Traditional Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-keto-5-propyl-caprylic acid ethyl ester Formula: C22H31NO7 MolecularWeight: 421.48404

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31NO7/c1-4-7-15(8-5-2)11-18(24)21(22(25)28-6-3)17(13-23(26)27)16-9-10-19-20(12-16)30-14-29-19/h9-10,12,15,17,21H,4-8,11,13-14H2,1-3H3