Formula of 4-benzoyloxybut-2-ynyl benzoate (C18H14O4)
Identification of 4-benzoyloxybut-2-ynyl benzoate Chemical Compound
| 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 Formula Description
The 4-benzoyloxybut-2-ynyl benzoate molecule contains a total of 36 atom(s). There are 14 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of 4-benzoyloxybut-2-ynyl benzoate can therefore be written as:
C18H14O4
The chemical formula of 4-benzoyloxybut-2-ynyl benzoate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying 4-benzoyloxybut-2-ynyl benzoate Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of 4-benzoyloxybut-2-ynyl benzoate, which is not completely available in the chemical formula representation. The 4-benzoyloxybut-2-ynyl benzoate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 4-benzoyloxybut-2-ynyl benzoate
The chemical structure image of 4-benzoyloxybut-2-ynyl benzoate is available in chemical structure page of 4-benzoyloxybut-2-ynyl benzoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 4-benzoyloxybut-2-ynyl benzoate and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of 4-benzoyloxybut-2-ynyl benzoate.
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InChI (IUPAC International Chemical Identifier) information of 4-benzoyloxybut-2-ynyl benzoate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 4-benzoyloxybut-2-ynyl benzoate is:
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
It can provide a standard way to encode the molecular information of 4-benzoyloxybut-2-ynyl benzoate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 4-benzoyloxybut-2-ynyl benzoate is:
InChIKey=QFMWXECDLWDFTN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-benzoyloxybut-2-ynyl benzoate, but it needs to be linked to the full InChI to get back to the original structure of the 4-benzoyloxybut-2-ynyl benzoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-benzoyloxybut-2-ynyl benzoate
The 4-benzoyloxybut-2-ynyl benzoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 4-benzoyloxybut-2-ynyl benzoate including the registry numbers is given below, 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 they in the 4-benzoyloxybut-2-ynyl benzoate structure? |
| 36 atom(s) - 14 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in 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 molecular weight of 4-benzoyloxybut-2-ynyl benzoate? |
| 294.30136 g/mol |
| What’s the SMILES string of 4-benzoyloxybut-2-ynyl benzoate? |
| O=C(OCC#CCOC(=O)c1ccccc1)c2ccccc2 |
| What’s the InChI 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 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).