A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules

A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules

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 form...

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Veröffentlicht in:Journal of Chemical Information and Computer Sciences 2001-07, Vol.41 (4), p.889-893
Hauptverfasser: Badertscher, Martin, Bischofberger, Kaspar, Munk, Morton E, Pretsch, Ernö
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Boron Compounds - chemistry
Electrochemistry
Hydrocarbons - chemistry
Models, Chemical
Models, Structural
Molecular Structure
Organometallic Compounds - chemistry
Stereoisomerism
Structure-Activity Relationship
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container_issue 4
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container_title Journal of Chemical Information and Computer Sciences
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creator Badertscher, Martin
Bischofberger, Kaspar
Munk, Morton E
Pretsch, Ernö
description 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.
doi_str_mv 10.1021/ci000135o
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subjects Algorithms
Boron Compounds - chemistry
Electrochemistry
Hydrocarbons - chemistry
Models, Chemical
Models, Structural
Molecular Structure
Organometallic Compounds - chemistry
Stereoisomerism
Structure-Activity Relationship
title A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules
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