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ACD/Labs Blog

Rings plus Double Bonds Equivalent (RDBE) (also known as the degree/element of unsaturation or index of hydrogen deficiency) can be determined from a Molecular Formula (MF). The calculation provides insight into the number of rings and/or double bonds and/or triple bonds to expect from an unknown structure. RDBE = (# of C) + 1 –...

Depending on the experimental conditions, signals from exchangeable protons such as NH and OH can be present on a 1H NMR spectrum. A key to interpreting a 1H NMR is distinguishing between CHn protons (where n = 1, 2 or 3) and exchangeable protons. Acquiring an 1H-13C 2D NMR experiment can assist in this process,...

Without any structural information, we can estimate an upper limit on the number of carbons using the m/z for the molecular ion. For the molecular ion at m/z 386.4 Da (shown in the mass spectrum below), the upper limit on the number of carbons is calculated at 386.4 / 12 = 32.2. Rounding down, we...

As would-be elucidators dive into an elucidation for an organic unknown, narrowing down a single molecular formula (MF) becomes vital in simplifying the elucidation. However, one hurdle quickly leads into another. As the total atom count adds up, the number of possible isomers increases just as much (See Table and Graph below). I can’t imagine...