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Structure & Deep Data of 4-benzoyloxybut-2-ynyl benzoate (C18H14O4)

Identification of 4-benzoyloxybut-2-ynyl benzoate Chemical Compound

2D chemical structure image of 4-benzoyloxybut-2-ynyl benzoate
Chemical Formula C18H14O4
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:

2D chemical structure image of 4-benzoyloxybut-2-ynyl benzoate
2-dimensional (2D) chemical structure image of 4-benzoyloxybut-2-ynyl benzoate
3D chemical structure image of 4-benzoyloxybut-2-ynyl benzoate
3-dimensional (3D) chemical structure image of 4-benzoyloxybut-2-ynyl benzoate

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.


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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

  • 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?
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

41 The contents of this page can freely be shared if cited as follows:
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).

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