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How does one get the systematic name for molecules like formic acid? I would like to get methanoic acid.

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1 Answer 1

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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.

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