[(E,2S)-4-[(1S)-2,2-dimethyl-6-methylidene-cyclohexyl]but-3-en-2-yl] 4-nitrobenzoate

Systemtic Name: [(E,2S)-4-[(1S)-2,2-dimethyl-6-methylidene-cyclohexyl]but-3-en-2-yl] 4-nitrobenzoate Openeye Name: [(E,1S)-3-[(1S)-2,2-dimethyl-6-methylene-cyclohexyl]-1-methyl-allyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(E,2S)-4-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-yl] ester IUPAC Name: [(E,2S)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(E,1S)-3-[(1S)-2,2-dimethyl-6-methylene-cyclohexyl]-1-methyl-allyl] ester Formula: C20H25NO4 MolecularWeight: 343.4168

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C=CC1C(=C)CCCC1(C)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](/C=C/[C@@H]1C(=C)CCCC1(C)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H25NO4/c1-14-6-5-13-20(3,4)18(14)12-7-15(2)25-19(22)16-8-10-17(11-9-16)21(23)24/h7-12,15,18H,1,5-6,13H2,2-4H3/b12-7+/t15-,18+/m0/s1