How does one get the systematic name for molecules like formic acid? I would like to get methanoic acid.
1 Answer
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Most sources for molecule names will just call this "formic acid":
In[3]:= MoleculeName[Molecule["formic acid"], #] & /@ {"Wolfram", "PubChem", "Wikidata", "Cactus"} Out[3]= {"formic acid", "formic acid", "formic acid", "formic acid"} You might think that asking for the IUPACName would give "methanoic acid" but you would be disappointed:
In[10]:= Normal@ ServiceExecute["PubChem", "CompoundProperties", {"Molecule" -> Molecule["formic acid"], "Property" -> "IUPACName"}] Out[10]= {<|"CompoundID" -> 284, "IUPACName" -> "formic acid"|>} In[11]:= ToEntity[Molecule["formic acid"]]["IUPACName"] Out[11]= "formic acid" What you can do is create a Molecule from a PubChem compound ID, and then look in the downloaded meta information:
In[12]:= Molecule[First@Molecule["formic acid"]["PubChemCompoundID"]]["MetaInformation"]["IUPACSystematicName"] Out[12]= "methanoic acid" I have no idea what percentage of compounds in PubChem have values for the IUPACSystematicName property.
