SDF/Mol File of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene (C15H22)
Identification of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene Chemical Compound
| Chemical Formula | C15H22 |
|---|---|
| Molecular Weight | 202.33518 g/mol |
| IUPAC Name | (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene |
| SMILES String | CCC(C)(C)C2CCc1ccccc1C2 |
| InChI | InChI=1S/C15H22/c1-4-15(2,3)14-10-9-12-7-5-6-8-13(12)11-14/h5-8,14H,4,9-11H2,1-3H3/t14-/m1/s1 |
| InChIKey | PDWGONCTAHGHCY-CQSZACIVSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene 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 (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene 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 (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene Molecule
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Chemical structure of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene is available in chemical structure page of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene, 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 (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene
The molecular weight of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene is available in molecular weight page of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene, 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 (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene
The chemical formula of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene is given in chemical formula page of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene, 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 (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene is:
InChI=1S/C15H22/c1-4-15(2,3)14-10-9-12-7-5-6-8-13(12)11-14/h5-8,14H,4,9-11H2,1-3H3/t14-/m1/s1
It can provide a standard way to encode the molecular information of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene 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 (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene is:
InChIKey=PDWGONCTAHGHCY-CQSZACIVSA-N
The InChIKey may allow easier web searches for (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene, but it needs to be linked to the full InChI to get back to the original structure of the (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene
The (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene including the registry numbers are listed below, if available:
None available.
(2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene formula? |
|---|
| C15H22 |
| How many atoms and what elements are included in the (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene molecule? |
| 37 atom(s) - 22 Hydrogen atom(s) and 15 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene structure? |
| 38 bond(s) - 16 non-H bond(s), 6 multiple bond(s), 2 rotatable bond(s), 6 aromatic bond(s), 2 six-membered ring(s), and 1 ten-membered ring(s) |
| What’s the (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene’s molar mass? |
| 202.33518 g/mol |
| What’s the SMILES structure of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene? |
| CCC(C)(C)C2CCc1ccccc1C2 |
| What’s the InChI code of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene? |
| InChI=1S/C15H22/c1-4-15(2,3)14-10-9-12-7-5-6-8-13(12)11-14/h5-8,14H,4,9-11H2,1-3H3/t14-/m1/s1 |
| What’s the InChIKey format of (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene? |
| PDWGONCTAHGHCY-CQSZACIVSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).