[(3R,6R)-6,10-dimethyl-5-methylidene-undec-9-en-1-yn-3-yl] 4-nitrobenzoate

Systemtic Name: [(3R,6R)-6,10-dimethyl-5-methylidene-undec-9-en-1-yn-3-yl] 4-nitrobenzoate Openeye Name: [(1R,4R)-1-ethynyl-4,8-dimethyl-3-methylene-non-7-enyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(3R,6R)-6,10-dimethyl-5-methyleneundec-9-en-1-yn-3-yl] ester IUPAC Name: [(3R,6R)-6,10-dimethyl-5-methylideneundec-9-en-1-yn-3-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1R,4R)-1-ethynyl-4,8-dimethyl-3-methylene-non-7-enyl] ester Formula: C21H25NO4 MolecularWeight: 355.4275

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC=C(C)C)C(=C)CC(C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

C[C@H](CCC=C(C)C)C(=C)C[C@H](C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C21H25NO4/c1-6-20(14-17(5)16(4)9-7-8-15(2)3)26-21(23)18-10-12-19(13-11-18)22(24)25/h1,8,10-13,16,20H,5,7,9,14H2,2-4H3/t16-,20+/m1/s1