Structure & Deep Data of Dibutyric acid 2-butyne-1,4-diyl ester (C12H18O4)
Identification of Dibutyric acid 2-butyne-1,4-diyl ester Chemical Compound
| Chemical Formula | C12H18O4 |
|---|---|
| Molecular Weight | 226.26892 g/mol |
| IUPAC Name | 4-(butanoyloxy)but-2-yn-1-yl butanoate |
| SMILES String | CCCC(=O)OCC#CCOC(=O)CCC |
| InChI | InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3 |
| InChIKey | MKXMTQIYDPRIAI-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Dibutyric acid 2-butyne-1,4-diyl ester molecule contains a total of 33 bond(s). There are 15 non-H bond(s), 3 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 1 triple bond(s), and 2 ester(s) (aliphatic). Images of the chemical structure of Dibutyric acid 2-butyne-1,4-diyl ester are given below:
The 2D chemical structure image of Dibutyric acid 2-butyne-1,4-diyl ester is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Dibutyric acid 2-butyne-1,4-diyl ester are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Dibutyric acid 2-butyne-1,4-diyl ester is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Dibutyric acid 2-butyne-1,4-diyl ester. Download structure data file (SDF/MOL) file of this compound.
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Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Dibutyric acid 2-butyne-1,4-diyl ester is provided here.
The Dibutyric acid 2-butyne-1,4-diyl ester molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Dibutyric acid 2-butyne-1,4-diyl ester molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Dibutyric acid 2-butyne-1,4-diyl ester can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Dibutyric acid 2-butyne-1,4-diyl ester Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Dibutyric acid 2-butyne-1,4-diyl ester
The SMILES string of Dibutyric acid 2-butyne-1,4-diyl ester is CCCC(=O)OCC#CCOC(=O)CCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Dibutyric acid 2-butyne-1,4-diyl ester.
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Structure Data File (SDF/MOL File) of Dibutyric acid 2-butyne-1,4-diyl ester
The structure data file (SDF/MOL File) of Dibutyric acid 2-butyne-1,4-diyl ester is available for download in the SDF page of Dibutyric acid 2-butyne-1,4-diyl ester, which provides the information about the atoms, bonds, connectivity and coordinates of Dibutyric acid 2-butyne-1,4-diyl ester. The Dibutyric acid 2-butyne-1,4-diyl ester structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Dibutyric acid 2-butyne-1,4-diyl ester
The molecular formula of Dibutyric acid 2-butyne-1,4-diyl ester is available in chemical formula page of Dibutyric acid 2-butyne-1,4-diyl ester, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Dibutyric acid 2-butyne-1,4-diyl ester
The molecular weight of Dibutyric acid 2-butyne-1,4-diyl ester is available in molecular weight page of Dibutyric acid 2-butyne-1,4-diyl ester, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Dibutyric acid 2-butyne-1,4-diyl ester
The Dibutyric acid 2-butyne-1,4-diyl ester compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Dibutyric acid 2-butyne-1,4-diyl ester including the various registry numbers, if available:
- Dibutyric acid 2-butyne-1,4-diyl ester
Dibutyric acid 2-butyne-1,4-diyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Dibutyric acid 2-butyne-1,4-diyl ester? |
|---|
| C12H18O4 |
| How many atoms and what are the elements included the Dibutyric acid 2-butyne-1,4-diyl ester molecule? |
| 34 atom(s) - 18 Hydrogen atom(s), 12 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Dibutyric acid 2-butyne-1,4-diyl ester structure? |
| 33 bond(s) - 15 non-H bond(s), 3 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 1 triple bond(s), and 2 ester(s) (aliphatic) |
| What’s the Dibutyric acid 2-butyne-1,4-diyl ester’s molecular weight? |
| 226.26892 g/mol |
| What’s the SMILES code of Dibutyric acid 2-butyne-1,4-diyl ester? |
| CCCC(=O)OCC#CCOC(=O)CCC |
| What’s the InChI string of Dibutyric acid 2-butyne-1,4-diyl ester? |
| InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3 |
| What’s the InChIKey code of Dibutyric acid 2-butyne-1,4-diyl ester? |
| MKXMTQIYDPRIAI-UHFFFAOYSA-N |
383
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).