methyl 5-(3-methyl-3-oxidanyl-but-1-ynyl)-2-octoxy-benzoate

Systemtic Name: methyl 5-(3-methyl-3-oxidanyl-but-1-ynyl)-2-octoxy-benzoate Openeye Name: methyl 5-(3-hydroxy-3-methyl-but-1-ynyl)-2-octoxy-benzoate CAS Name: 5-(3-hydroxy-3-methylbut-1-ynyl)-2-octoxybenzoic acid methyl ester IUPAC Name: methyl 5-(3-hydroxy-3-methylbut-1-ynyl)-2-octoxybenzoate Traditional Name: 5-(3-hydroxy-3-methyl-but-1-ynyl)-2-octoxy-benzoic acid methyl ester Formula: C21H30O4 MolecularWeight: 346.4605

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C=C1)C#CC(C)(C)O)C(=O)OC

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C=C1)C#CC(C)(C)O)C(=O)OC

InChI

InChI=1S/C21H30O4/c1-5-6-7-8-9-10-15-25-19-12-11-17(13-14-21(2,3)23)16-18(19)20(22)24-4/h11-12,16,23H,5-10,15H2,1-4H3