SDF/Mol File of Dibutyric acid 2-butyne-1,4-diyl ester (C12H18O4)
Identification of Dibutyric acid 2-butyne-1,4-diyl ester Chemical Compound
| Chemical Formula | C12H18O4 |
|---|---|
| Molecular Weight | 226.26892 g/mol |
| IUPAC Name | 4-(butanoyloxy)but-2-yn-1-yl butanoate |
| SMILES String | CCCC(=O)OCC#CCOC(=O)CCC |
| InChI | InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3 |
| InChIKey | MKXMTQIYDPRIAI-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Dibutyric acid 2-butyne-1,4-diyl ester 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 Dibutyric acid 2-butyne-1,4-diyl ester 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 Dibutyric acid 2-butyne-1,4-diyl ester Molecule
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Chemical structure of Dibutyric acid 2-butyne-1,4-diyl ester
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Dibutyric acid 2-butyne-1,4-diyl ester is available in chemical structure page of Dibutyric acid 2-butyne-1,4-diyl ester, 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 Dibutyric acid 2-butyne-1,4-diyl ester
The molecular weight of Dibutyric acid 2-butyne-1,4-diyl ester is available in molecular weight page of Dibutyric acid 2-butyne-1,4-diyl ester, 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 Dibutyric acid 2-butyne-1,4-diyl ester
The chemical formula of Dibutyric acid 2-butyne-1,4-diyl ester is given in chemical formula page of Dibutyric acid 2-butyne-1,4-diyl ester, 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 Dibutyric acid 2-butyne-1,4-diyl ester
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Dibutyric acid 2-butyne-1,4-diyl ester is:
InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3
It can provide a standard way to encode the molecular information of Dibutyric acid 2-butyne-1,4-diyl ester 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 Dibutyric acid 2-butyne-1,4-diyl ester is:
InChIKey=MKXMTQIYDPRIAI-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Dibutyric acid 2-butyne-1,4-diyl ester, but it needs to be linked to the full InChI to get back to the original structure of the Dibutyric acid 2-butyne-1,4-diyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Dibutyric acid 2-butyne-1,4-diyl ester
The Dibutyric acid 2-butyne-1,4-diyl ester compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Dibutyric acid 2-butyne-1,4-diyl ester including the registry numbers are listed below, if available:
- Dibutyric acid 2-butyne-1,4-diyl ester
Dibutyric acid 2-butyne-1,4-diyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the Dibutyric acid 2-butyne-1,4-diyl ester formula? |
|---|
| C12H18O4 |
| How many atoms and what elements are included in the Dibutyric acid 2-butyne-1,4-diyl ester molecule? |
| 34 atom(s) - 18 Hydrogen atom(s), 12 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Dibutyric acid 2-butyne-1,4-diyl ester structure? |
| 33 bond(s) - 15 non-H bond(s), 3 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 1 triple bond(s), and 2 ester(s) (aliphatic) |
| What’s the Dibutyric acid 2-butyne-1,4-diyl ester’s molar mass? |
| 226.26892 g/mol |
| What’s the SMILES structure of Dibutyric acid 2-butyne-1,4-diyl ester? |
| CCCC(=O)OCC#CCOC(=O)CCC |
| What’s the InChI code of Dibutyric acid 2-butyne-1,4-diyl ester? |
| InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3 |
| What’s the InChIKey format of Dibutyric acid 2-butyne-1,4-diyl ester? |
| MKXMTQIYDPRIAI-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).