Structure & Deep Data of 4-benzoyloxybut-2-ynyl benzoate (C18H14O4)
Identification of 4-benzoyloxybut-2-ynyl benzoate Chemical Compound
Chemical Formula | C18H14O4 |
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Molecular Weight | 294.30136 g/mol |
IUPAC Name | 4-(benzoyloxy)but-2-yn-1-yl benzoate |
SMILES String | O=C(OCC#CCOC(=O)c1ccccc1)c2ccccc2 |
InChI | InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2 |
InChIKey | QFMWXECDLWDFTN-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 4-benzoyloxybut-2-ynyl benzoate molecule contains a total of 37 bond(s). There are 23 non-H bond(s), 15 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 12 aromatic bond(s), 2 six-membered ring(s), and 2 ester(s) (aromatic). Images of the chemical structure of 4-benzoyloxybut-2-ynyl benzoate are given below:
The 2D chemical structure image of 4-benzoyloxybut-2-ynyl benzoate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-benzoyloxybut-2-ynyl benzoate 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 4-benzoyloxybut-2-ynyl benzoate 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 4-benzoyloxybut-2-ynyl benzoate. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 4-benzoyloxybut-2-ynyl benzoate is provided here.
The 4-benzoyloxybut-2-ynyl benzoate 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 4-benzoyloxybut-2-ynyl benzoate 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 4-benzoyloxybut-2-ynyl benzoate 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 4-benzoyloxybut-2-ynyl benzoate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-benzoyloxybut-2-ynyl benzoate
The SMILES string of 4-benzoyloxybut-2-ynyl benzoate is O=C(OCC#CCOC(=O)c1ccccc1)c2ccccc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-benzoyloxybut-2-ynyl benzoate.
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Structure Data File (SDF/MOL File) of 4-benzoyloxybut-2-ynyl benzoate
The structure data file (SDF/MOL File) of 4-benzoyloxybut-2-ynyl benzoate is available for download in the SDF page of 4-benzoyloxybut-2-ynyl benzoate, which provides the information about the atoms, bonds, connectivity and coordinates of 4-benzoyloxybut-2-ynyl benzoate. The 4-benzoyloxybut-2-ynyl benzoate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-benzoyloxybut-2-ynyl benzoate
The molecular formula of 4-benzoyloxybut-2-ynyl benzoate is available in chemical formula page of 4-benzoyloxybut-2-ynyl benzoate, 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 4-benzoyloxybut-2-ynyl benzoate
The molecular weight of 4-benzoyloxybut-2-ynyl benzoate is available in molecular weight page of 4-benzoyloxybut-2-ynyl benzoate, 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 4-benzoyloxybut-2-ynyl benzoate
The 4-benzoyloxybut-2-ynyl benzoate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-benzoyloxybut-2-ynyl benzoate including the various registry numbers, if available:
- SR-01000631879-1
- Dibenzoic acid 2-butyne-1,4-diyl ester
- CCG-41831
- 4-benzoyloxybut-2-ynyl benzoate
4-benzoyloxybut-2-ynyl benzoate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-benzoyloxybut-2-ynyl benzoate? |
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C18H14O4 |
How many atoms and what are the elements included the 4-benzoyloxybut-2-ynyl benzoate molecule? |
36 atom(s) - 14 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 4-benzoyloxybut-2-ynyl benzoate structure? |
37 bond(s) - 23 non-H bond(s), 15 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 12 aromatic bond(s), 2 six-membered ring(s), and 2 ester(s) (aromatic) |
What’s the 4-benzoyloxybut-2-ynyl benzoate’s molecular weight? |
294.30136 g/mol |
What’s the SMILES code of 4-benzoyloxybut-2-ynyl benzoate? |
O=C(OCC#CCOC(=O)c1ccccc1)c2ccccc2 |
What’s the InChI string of 4-benzoyloxybut-2-ynyl benzoate? |
InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2 |
What’s the InChIKey code of 4-benzoyloxybut-2-ynyl benzoate? |
QFMWXECDLWDFTN-UHFFFAOYSA-N |
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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).