Original scientific paper

Constructive Enumeration of Chiral Isomers of Alkanes

István Lukovits ; Chemical Research Center, H-1525 Budapest, P. O. Box 17, Hungary

Abstract

The problem of exhaustive and non-redundant generation of formulas of chiral isomers of alkanes was considered. The procedure starts with the generation of optimal codes of all N-alkane structures (N denotes the number of carbon atoms.) and then the algorithm determines whether a given structure contains at least a single carbon atom, with four different substituents. In order to accomplish these tasks, two simple rules have been used to delete redundant structures and determine whether two (alkyl) branches are identical or not.

Keywords

chiral isomers of alkanes; generation of structural formulas; codes of Morgan trees; canonical numbering

Hrčak ID:

102716

URI

https://hrcak.srce.hr/102716

Publication date:

31.5.2004.

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