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Molecular structure generation is a branch of graph generation problems. [1] Molecular structures are graphs with chemical constraints such as valences, bond multiplicity and fragments. These generators are the core of CASE systems. In a generator, the molecular formula is the basic input.
The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
Chemical nomenclature, replete as it is with compounds with very complex names, is a repository for some names that may be considered unusual. A browse through the Physical Constants of Organic Compounds in the CRC Handbook of Chemistry and Physics (a fundamental resource) will reveal not just the whimsical work of chemists, but the sometimes peculiar compound names that occur as the ...
Skeletal structural formula of Vitamin B 12.Many organic molecules are too complicated to be specified by a molecular formula.. The structural formula of a chemical compound is a graphic representation of the molecular structure (determined by structural chemistry methods), showing how the atoms are possibly arranged in the real three-dimensional space.
Ethylene is widely used in the chemical industry, and its worldwide production (over 150 million tonnes in 2016 [8]) exceeds that of any other organic compound. [ 9 ] [ 10 ] Much of this production goes toward creating polythene , which is a widely used plastic containing polymer chains of ethylene units in various chain lengths.
Acetylene (systematic name: ethyne) is the chemical compound with the formula C 2 H 2 and structure H−C≡C−H. It is a hydrocarbon and the simplest alkyne. [8] This colorless gas is widely used as a fuel and a chemical building block. It is unstable in its pure form and thus is usually handled as a solution. [9]
A molecular formula enumerates the number of atoms to reflect those in the molecule, so that the molecular formula for glucose is C 6 H 12 O 6 rather than the glucose empirical formula, which is CH 2 O. However, except for very simple substances, molecular chemical formulae lack needed structural information, and are ambiguous.
Chemical formula. C 7 H 12 Molar mass: ... It can also be synthesized as a side product of the dehydration of 2-methylcyclohexanol into 1-methylcyclohexene. Structure