1-[2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxan-5-yl]oct-2-yn-4-yl 4-nitrobenzoate

Systemtic Name: 1-[2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxan-5-yl]oct-2-yn-4-yl 4-nitrobenzoate Openeye Name: 1-[3-[2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxan-5-yl]prop-1-ynyl]pentyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid 1-[2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxan-5-yl]oct-2-yn-4-yl ester IUPAC Name: 1-[2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxan-5-yl]oct-2-yn-4-yl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [1-butyl-4-[2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxan-5-yl]but-2-ynyl] ester Formula: C26H35NO6 MolecularWeight: 457.5592

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C#CCC1(COC(OC1)(C)C)CC=C(C)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCC(C#CCC1(COC(OC1)(C)C)CC=C(C)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C26H35NO6/c1-6-7-9-23(33-24(28)21-11-13-22(14-12-21)27(29)30)10-8-16-26(17-15-20(2)3)18-31-25(4,5)32-19-26/h11-15,23H,6-7,9,16-19H2,1-5H3