A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules
- 12 May 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 41 (4) , 889-893
- https://doi.org/10.1021/ci000135o
Abstract
The existing formalism to calculate the degree of unsaturation from the molecular formula of organic molecules cannot be applied to charged and/or disconnected species. Moreover, the calculated value depends on the assumed formal valence of each of the elements. In this work, we introduce a new formalism that eliminates these problems. The suggested property, degree of unsaturation, can be calculated from the molecular formula as well as from any structural representation of a molecule corresponding to that molecular formula.Keywords
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