SDF/Mol File of (1Z,5S)-5-tert-butylcyclooct-1-ene (C12H22)
Identification of (1Z,5S)-5-tert-butylcyclooct-1-ene Chemical Compound
Chemical Formula | C12H22 |
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Molecular Weight | 166.30308 g/mol |
IUPAC Name | (1Z,5S)-5-tert-butylcyclooct-1-ene |
SMILES String | CC(C)(C)C1CCCC=CCC1 |
InChI | InChI=1S/C12H22/c1-12(2,3)11-9-7-5-4-6-8-10-11/h4-5,11H,6-10H2,1-3H3/b5-4-/t11-/m1/s1 |
InChIKey | OZXNIRLBENWZML-DOGVGXBMSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (1Z,5S)-5-tert-butylcyclooct-1-ene 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 (1Z,5S)-5-tert-butylcyclooct-1-ene 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 (1Z,5S)-5-tert-butylcyclooct-1-ene Molecule
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Chemical structure of (1Z,5S)-5-tert-butylcyclooct-1-ene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1Z,5S)-5-tert-butylcyclooct-1-ene is available in chemical structure page of (1Z,5S)-5-tert-butylcyclooct-1-ene, 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 (1Z,5S)-5-tert-butylcyclooct-1-ene
The molecular weight of (1Z,5S)-5-tert-butylcyclooct-1-ene is available in molecular weight page of (1Z,5S)-5-tert-butylcyclooct-1-ene, 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 (1Z,5S)-5-tert-butylcyclooct-1-ene
The chemical formula of (1Z,5S)-5-tert-butylcyclooct-1-ene is given in chemical formula page of (1Z,5S)-5-tert-butylcyclooct-1-ene, 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 (1Z,5S)-5-tert-butylcyclooct-1-ene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1Z,5S)-5-tert-butylcyclooct-1-ene is:
InChI=1S/C12H22/c1-12(2,3)11-9-7-5-4-6-8-10-11/h4-5,11H,6-10H2,1-3H3/b5-4-/t11-/m1/s1
It can provide a standard way to encode the molecular information of (1Z,5S)-5-tert-butylcyclooct-1-ene 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 (1Z,5S)-5-tert-butylcyclooct-1-ene is:
InChIKey=OZXNIRLBENWZML-DOGVGXBMSA-N
The InChIKey may allow easier web searches for (1Z,5S)-5-tert-butylcyclooct-1-ene, but it needs to be linked to the full InChI to get back to the original structure of the (1Z,5S)-5-tert-butylcyclooct-1-ene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (1Z,5S)-5-tert-butylcyclooct-1-ene
The (1Z,5S)-5-tert-butylcyclooct-1-ene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1Z,5S)-5-tert-butylcyclooct-1-ene including the registry numbers are listed below, if available:
None available.
(1Z,5S)-5-tert-butylcyclooct-1-ene Identification Summary Frequently Asked Questions (FAQs)
What’s the (1Z,5S)-5-tert-butylcyclooct-1-ene formula? |
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C12H22 |
How many atoms and what elements are included in the (1Z,5S)-5-tert-butylcyclooct-1-ene molecule? |
34 atom(s) - 22 Hydrogen atom(s) and 12 Carbon atom(s) |
How many chemical bonds and what kind of bonds are in the (1Z,5S)-5-tert-butylcyclooct-1-ene structure? |
34 bond(s) - 12 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), and 1 eight-membered ring(s) |
What’s the (1Z,5S)-5-tert-butylcyclooct-1-ene’s molar mass? |
166.30308 g/mol |
What’s the SMILES structure of (1Z,5S)-5-tert-butylcyclooct-1-ene? |
CC(C)(C)C1CCCC=CCC1 |
What’s the InChI code of (1Z,5S)-5-tert-butylcyclooct-1-ene? |
InChI=1S/C12H22/c1-12(2,3)11-9-7-5-4-6-8-10-11/h4-5,11H,6-10H2,1-3H3/b5-4-/t11-/m1/s1 |
What’s the InChIKey format of (1Z,5S)-5-tert-butylcyclooct-1-ene? |
OZXNIRLBENWZML-DOGVGXBMSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).