ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-6-ethyl-3-oxidanylidene-octanoate

Systemtic Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-6-ethyl-3-oxidanylidene-octanoate Openeye Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-6-ethyl-3-oxo-octanoate CAS Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-6-ethyl-3-oxooctanoic acid ethyl ester IUPAC Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-6-ethyl-3-oxooctanoate Traditional Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-6-ethyl-3-keto-caprylic acid ethyl ester Formula: C21H29NO7 MolecularWeight: 407.45746

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29NO7/c1-4-14(5-2)7-9-17(23)20(21(24)27-6-3)16(12-22(25)26)15-8-10-18-19(11-15)29-13-28-18/h8,10-11,14,16,20H,4-7,9,12-13H2,1-3H3