SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-benzoyloxybut-2-ynyl benzoate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 4-benzoyloxybut-2-ynyl benzoate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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Additional Information for Identifying 4-benzoyloxybut-2-ynyl benzoate Molecule
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Chemical structure of 4-benzoyloxybut-2-ynyl benzoate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 4-benzoyloxybut-2-ynyl benzoate
The chemical formula of 4-benzoyloxybut-2-ynyl benzoate is given 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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InChI (IUPAC International Chemical Identifier) information of 4-benzoyloxybut-2-ynyl benzoate
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-benzoyloxybut-2-ynyl benzoate including the registry numbers are listed 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 4-benzoyloxybut-2-ynyl benzoate formula? |
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C18H14O4 |
How many atoms and what elements are included in 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 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 4-benzoyloxybut-2-ynyl benzoate’s molar mass? |
294.30136 g/mol |
What’s the SMILES structure of 4-benzoyloxybut-2-ynyl benzoate? |
O=C(OCC#CCOC(=O)c1ccccc1)c2ccccc2 |
What’s the InChI code 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 format 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).