[(4S,5R,6S)-4,6-dimethylhexadec-2-yn-5-yl] ethanoate

Systemtic Name: [(4S,5R,6S)-4,6-dimethylhexadec-2-yn-5-yl] ethanoate Openeye Name: [(1R,2S)-2-methyl-1-[(1S)-1-methylbut-2-ynyl]dodecyl] acetate CAS Name: acetic acid [(4S,5R,6S)-4,6-dimethylhexadec-2-yn-5-yl] ester IUPAC Name: [(4S,5R,6S)-4,6-dimethylhexadec-2-yn-5-yl] acetate Traditional Name: acetic acid [(1R,2S)-2-methyl-1-[(1S)-1-methylundecyl]pent-3-ynyl] ester Formula: C20H36O2 MolecularWeight: 308.49864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(C)C(C(C)C#CC)OC(=O)C

Isomeric SMILES

CCCCCCCCCC[C@H](C)[C@H]([C@@H](C)C#CC)OC(=O)C

InChI

InChI=1S/C20H36O2/c1-6-8-9-10-11-12-13-14-16-18(4)20(22-19(5)21)17(3)15-7-2/h17-18,20H,6,8-14,16H2,1-5H3/t17-,18-,20-/m0/s1