A novel formalism to characterize the degree of unsaturation of organic molecules

J Chem Inf Comput Sci. 2001 Jul-Aug;41(4):889-93. doi: 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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Algorithms
  • Boron Compounds / chemistry
  • Electrochemistry*
  • Hydrocarbons / chemistry
  • Models, Chemical*
  • Models, Structural*
  • Molecular Structure
  • Organometallic Compounds / chemistry
  • Stereoisomerism
  • Structure-Activity Relationship

Substances

  • Boron Compounds
  • Hydrocarbons
  • Organometallic Compounds