SDF/Mol File of 4-hexanoyloxybut-2-ynyl hexanoate (C16H26O4)
Identification of 4-hexanoyloxybut-2-ynyl hexanoate Chemical Compound
| Chemical Formula | C16H26O4 |
|---|---|
| Molecular Weight | 282.37524 g/mol |
| IUPAC Name | 4-(hexanoyloxy)but-2-yn-1-yl hexanoate |
| SMILES String | CCCCCC(=O)OCC#CCOC(=O)CCCCC |
| InChI | InChI=1S/C16H26O4/c1-3-5-7-11-15(17)19-13-9-10-14-20-16(18)12-8-6-4-2/h3-8,11-14H2,1-2H3 |
| InChIKey | PORPWKGKZSUTTN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-hexanoyloxybut-2-ynyl hexanoate 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-hexanoyloxybut-2-ynyl hexanoate 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-hexanoyloxybut-2-ynyl hexanoate Molecule
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Chemical structure of 4-hexanoyloxybut-2-ynyl hexanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-hexanoyloxybut-2-ynyl hexanoate is available in chemical structure page of 4-hexanoyloxybut-2-ynyl hexanoate, 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-hexanoyloxybut-2-ynyl hexanoate
The molecular weight of 4-hexanoyloxybut-2-ynyl hexanoate is available in molecular weight page of 4-hexanoyloxybut-2-ynyl hexanoate, 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-hexanoyloxybut-2-ynyl hexanoate
The chemical formula of 4-hexanoyloxybut-2-ynyl hexanoate is given in chemical formula page of 4-hexanoyloxybut-2-ynyl hexanoate, 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-hexanoyloxybut-2-ynyl hexanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-hexanoyloxybut-2-ynyl hexanoate is:
InChI=1S/C16H26O4/c1-3-5-7-11-15(17)19-13-9-10-14-20-16(18)12-8-6-4-2/h3-8,11-14H2,1-2H3
It can provide a standard way to encode the molecular information of 4-hexanoyloxybut-2-ynyl hexanoate 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-hexanoyloxybut-2-ynyl hexanoate is:
InChIKey=PORPWKGKZSUTTN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-hexanoyloxybut-2-ynyl hexanoate, but it needs to be linked to the full InChI to get back to the original structure of the 4-hexanoyloxybut-2-ynyl hexanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-hexanoyloxybut-2-ynyl hexanoate
The 4-hexanoyloxybut-2-ynyl hexanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-hexanoyloxybut-2-ynyl hexanoate including the registry numbers are listed below, if available:
- Dihexanoic acid 2-butyne-1,4-diyl ester
4-hexanoyloxybut-2-ynyl hexanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-hexanoyloxybut-2-ynyl hexanoate formula? |
|---|
| C16H26O4 |
| How many atoms and what elements are included in the 4-hexanoyloxybut-2-ynyl hexanoate molecule? |
| 46 atom(s) - 26 Hydrogen atom(s), 16 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-hexanoyloxybut-2-ynyl hexanoate structure? |
| 45 bond(s) - 19 non-H bond(s), 3 multiple bond(s), 12 rotatable bond(s), 2 double bond(s), 1 triple bond(s), and 2 ester(s) (aliphatic) |
| What’s the 4-hexanoyloxybut-2-ynyl hexanoate’s molar mass? |
| 282.37524 g/mol |
| What’s the SMILES structure of 4-hexanoyloxybut-2-ynyl hexanoate? |
| CCCCCC(=O)OCC#CCOC(=O)CCCCC |
| What’s the InChI code of 4-hexanoyloxybut-2-ynyl hexanoate? |
| InChI=1S/C16H26O4/c1-3-5-7-11-15(17)19-13-9-10-14-20-16(18)12-8-6-4-2/h3-8,11-14H2,1-2H3 |
| What’s the InChIKey format of 4-hexanoyloxybut-2-ynyl hexanoate? |
| PORPWKGKZSUTTN-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).