SDF/Mol File of Trans-2-dodecene (C12H24)
Identification of Trans-2-dodecene Chemical Compound
Chemical Formula | C12H24 |
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Molecular Weight | 168.31896 g/mol |
IUPAC Name | (2E)-dodec-2-ene |
SMILES String | CCCCCCCCCC=CC |
InChI | InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+ |
InChIKey | ADOQBZAVKYCFOI-HWKANZROSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of trans-2-dodecene 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 trans-2-dodecene 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 Trans-2-dodecene Molecule
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Chemical structure of trans-2-dodecene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of trans-2-dodecene is available in chemical structure page of trans-2-dodecene, 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 trans-2-dodecene
The molecular weight of trans-2-dodecene is available in molecular weight page of trans-2-dodecene, 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 trans-2-dodecene
The chemical formula of trans-2-dodecene is given in chemical formula page of trans-2-dodecene, 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 trans-2-dodecene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of trans-2-dodecene is:
InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+
It can provide a standard way to encode the molecular information of trans-2-dodecene 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 trans-2-dodecene is:
InChIKey=ADOQBZAVKYCFOI-HWKANZROSA-N
The InChIKey may allow easier web searches for trans-2-dodecene, but it needs to be linked to the full InChI to get back to the original structure of the trans-2-dodecene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of trans-2-dodecene
The trans-2-dodecene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of trans-2-dodecene including the registry numbers are listed below, if available:
- (E)-dodec-2-ene
- 2-Dodecene, (E)-
- (2E)-2-Dodecene
- 68991-52-6
- Alkenes, C10-16
Trans-2-dodecene Identification Summary Frequently Asked Questions (FAQs)
What’s the trans-2-dodecene formula? |
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C12H24 |
How many atoms and what elements are included in the trans-2-dodecene molecule? |
36 atom(s) - 24 Hydrogen atom(s) and 12 Carbon atom(s) |
How many chemical bonds and what kind of bonds are in the trans-2-dodecene structure? |
35 bond(s) - 11 non-H bond(s), 1 multiple bond(s), 8 rotatable bond(s), and 1 double bond(s) |
What’s the trans-2-dodecene’s molar mass? |
168.31896 g/mol |
What’s the SMILES structure of trans-2-dodecene? |
CCCCCCCCCC=CC |
What’s the InChI code of trans-2-dodecene? |
InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+ |
What’s the InChIKey format of trans-2-dodecene? |
ADOQBZAVKYCFOI-HWKANZROSA-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).