Interactive data analysis and visualization software with chemical intelligence, which was developed at Actelion Pharmaceuticals Ltd. DataWarrior 4.1.1 with macro support to automate workflows.DataWarrior 4.2.2 with structure and target search on the ChEMBL database, structure search on Wikipedia, conformer generation, and much more.DataWarrior 4.4.3 with Crystallography Open Database access, improved Flexophore, conformers, macros and much more.DataWarrior 4.4.4 with improved conformers & 2D-coordinates, new 0-order bond type, COD-query for metal-organic compounds, fixes in combi-chem library creation, etc.DataWarrior 4.5.1 with new fuzzy score, relocatable labels, improved graphical views, etc.DataWarrior 4.6.0 with new database plug-in interface.which calculates possible molecular formulas for a compound with the given percent mass composition. DataWarrior 4.6.1 with various small improvements and fixes. Molecular Formula Finder for Organic Compounds.As well as dictating the number and type of atoms in a compound, the molecular formula controls the number and types of bonds that are present. DataWarrior 4.7.1 with new conformer viewer and reaction smiles support. Why calculate the degree of unsaturation A common problem in organic chemistry is trying to work out possible structural formulas for a compound having a particular molecular formula.DataWarrior 4.7.2 with fixes of copy/paste issue and SMILES import problem.DataWarrior 5.0.0 with reaction search, t-SNE visualization, and much more.DataWarrior 5.2.1 with reaction templates, Enamine building block search, and lots of improvements.DataWarrior 5.5.0 with Pharmacophore enhanced shape alignment, Google Patents search, Spaya retrosynthesis access, searchable help, and more, April 2021.Double bond extending conjugation = 30 nmĨ. Alkyl substituent or Ring residue in γ and higher positions = 18 nmĥ. Alkyl substituent or Ring residue in β position = 12 nmĤ. Alkyl substituent or Ring residue in α position = 10 nmģ. Base value: a) Acyclic α, β unsaturated ketones = 214 nmī) 6 membered cyclic α, β unsaturated ketones = 215 nmĬ) 5 membered cyclic α, β unsaturated ketones = 202 nmĮ) α, β unsaturated carboxylic acids & esters = 195 nmĢ. II) α, β UNSATURATED CARBONYL COMPOUNDS OR KETONES:ġ. Ii) Base value for heteroannular diene = 214 nm I) Base value for homoannular diene = 253 nm PARENT VALUES AND INCREMENTS FOR DIFFERENT SUBSTITUENTS/GROUPS: If it can be done in five steps or less, this calculator will probably figure. Aromatic Synthesis Calculator Practice your syntheses Select or draw a reactant and a product. Ring B has only one endocyclic double bond. Aromatic Substitution Selectivity Quiz Practice determining the site of electrophilic aromatic substitution. Here Ring A has one exocyclic and endocyclic double bond. The contribution made by various alkyl substituents or ring residue, double bond extending conjugation and polar groups such as –Cl, -Br etc are added to the basic value to obtain λ max for a particular compound.Ī) Homoannular Diene:- Cyclic diene having conjugated double bonds in same ring.ī) Heteroannular Diene:- Cyclic diene having conjugated double bonds in different rings.Ĭ) Endocyclic double bond:- Double bond present in a ring.ĭ) Exocyclic double bond: - Double bond in which one of the doubly bonded atoms is a part of a ring system. Robert Burns Woodward Louis Frederick FieserĮach type of diene or triene system is having a certain fixed value at which absorption takes place this constitutes the Base value or Parent value. It is used to calculate the position and λ max for a given structure by relating the position and degree of substitution of chromophore. In 1959 Louis Frederick Fieser modified these rules with more experimental data, and the modified rule is known as Woodward-Fieser Rules. In 1945 Robert Burns Woodward gave certain rules for correlating λ max with molecular structure. To calculate the maximum wave length of organic compounds.To familiarize the Woodward-Fieser Rules.