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New IUPAC Organic Nomenclature and ACD/Name

NOTE: The majority of the updated IUPAC organic nomenclature recommendations have been implemented in ACD/Name v2015 and later. The full text of these recommendations is available in the print version1 and in HTML format2. We hope to make these recommendations available in our ACD/Name software in the future.

In December 2013 the new and long awaited Nomenclature of Organic Chemistry IUPAC Recommendations and Preferred Names was published. This major organic nomenclature publication is an answer to the rapid development of chemistry and appearance of new classes of chemicals we have seen over the past 20 years. The growing complexity of chemical substances greatly increases the reliance on nomenclature software among chemists, which in turn strongly demands a set of unambiguous nomenclature rules introduced by new recommendations. We at ACD/Labs welcome this change, as our mandate for the past 20 years has been to only generate single and correct chemical names for input structures.

ACD/Labs is proud of our participation in the development of new organic nomenclature recommendations both via our long membership in the corresponding IUPAC bodies and our contribution of the results of our work in the area of nomenclature. We continue to strive to update our ACD/Name software to support these new recommendations.

What are the changes to the IUPAC rules?

There are a variety of changes and new recommendations in the 2013 release of the IUPAC Recommendations on Nomenclature. The most important change is the concept of "Preferred IUPAC Name" (PIN), established by a hierarchical order of criteria allowing the derivation of a unique systematic name intended for registrations, patents, regulations, etc.

Additionally this publication includes nomenclature principles developed for more complex substances and new classes of compounds such as fullerenes and cyclophanes.

When did they come into effect?

The latest version of the IUPAC Recommendations on Nomenclature (Blue Book) was published in December 2013 by the Royal Society of Chemistry (ISBN: 978-0-85404-182-4).1 An online version of the recommendations with all noted changes and corrections is available in HTML and PDF formats here.2

Are the old names wrong?

It is important to note that any name other than a "preferred IUPAC name" (PIN) is still acceptable as a "general IUPAC name" as long as it is unambiguous and follows the principles of the IUPAC recommendations.

Is ACD/Labs nomenclature software, ACD/Name, compliant with the new rules?

ACD/Labs is proud of our participation in the development of new organic nomenclature recommendations both via our long membership in the corresponding IUPAC bodies and our contribution of the results of our work in the area of nomenclature. We continue to update our Name software to support these new recommendations.

Will all new principles be implemented in the next release of ACD/Name?

No. Since the early 2004 draft and even later 2010 version of the recommendations, a significant number of changes were introduced in preparation of the official publication. Thus, the implementation of all new principles could not start until the official release. Additionally, some new principles require significant development of new advanced algorithms. With each new version of ACD/Name, we expect better support of IUPAC nomenclature principles with a clear indication of deviations from PINs where applicable.

What about names in other languages?

The translation of the latest organic nomenclature recommendations to other languages will gradually appear; allowing those users to follow the new principles in non-English names. The algorithmic names generated by ACD/Name in ten languages under the new principles will be implemented in the next version release for all currently supported languages.

References

  1. Favre, Henri A. and Powell, Warren H. Nomenclature of Organic Chemistry. IUPAC Recommendations and Preferred Name 2013. Cambridge, UK: The Royal Society of Chemistry, 2013. ISBN 978-0-85404-182-4.
  2. Moss, G.P. (2021, June 18). Nomenclature of Organic Chemistry. IUPAC Recommendations and Preferred Names 2013. https://www.qmul.ac.uk/sbcs/iupac/BlueBook/