MoleculeName

MoleculeName[mol]

attempts to return the systematic chemical name for the given molecule.

MoleculeName[mol,"source"]

uses the given source to find the molecule name.

Details

  • MoleculeName draws on several sources, including the Wolfram Knowledgebase and external services such as "PubChem" and "ChemSpider".
  • Possible values for "source" include:
  • "Wolfram"the Wolfram Knowledgebase
    "PubChem"the "PubChem" external service
    "Wikidata"uses WikidataData to find a name
    "Cactus"the Cactus Chemical Identifier Resolver
  • If no result is found, MoleculeName will return a Failure object.
  • Chemical names are generally not unique, and the result of MoleculeName is not guaranteed to follow IUPAC nomenclature.
  • The results returned by MoleculeName depend on internet access and the availability of certain external services and may change depending on these services.

Examples

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Basic Examples  (4)

Find a molecule name:

Find another molecule name:

Create a molecule from a SMILES string and find its name:

Find a chemical name based on an image of a molecule:

Specify the source to see the different names for the same molecule:

For this molecule, "PubChem" returns a systematic name rather than a common name:

Scope  (1)

Create a molecule from a chemical name, then look up the molecule to find an another name:

Use MoleculeMatchQ to verify the new name is equivalent:

Possible Issues  (1)

When no chemical names are found, a Failure is returned:

Neat Examples  (1)

Find the names for the first 20 straight‐chain hydrocarbons. Start by generating SMILES strings:

Next convert these to molecules and find their names:

Wolfram Research (2021), MoleculeName, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeName.html.

Text

Wolfram Research (2021), MoleculeName, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeName.html.

CMS

Wolfram Language. 2021. "MoleculeName." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeName.html.

APA

Wolfram Language. (2021). MoleculeName. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeName.html

BibTeX

@misc{reference.wolfram_2024_moleculename, author="Wolfram Research", title="{MoleculeName}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeName.html}", note=[Accessed: 21-November-2024 ]}

BibLaTeX

@online{reference.wolfram_2024_moleculename, organization={Wolfram Research}, title={MoleculeName}, year={2021}, url={https://reference.wolfram.com/language/ref/MoleculeName.html}, note=[Accessed: 21-November-2024 ]}