SDF/Mol File of 1-Cyclohexyl-2,4-dimethylbenzene (C14H20)
Identification of 1-Cyclohexyl-2,4-dimethylbenzene Chemical Compound
Chemical Formula | C14H20 |
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Molecular Weight | 188.3086 g/mol |
IUPAC Name | 1-cyclohexyl-2,4-dimethylbenzene |
SMILES String | Cc2ccc(C1CCCCC1)c(C)c2 |
InChI | InChI=1S/C14H20/c1-11-8-9-14(12(2)10-11)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3 |
InChIKey | AGLWOTGIKIGSJD-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-Cyclohexyl-2,4-dimethylbenzene 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 1-Cyclohexyl-2,4-dimethylbenzene 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 1-Cyclohexyl-2,4-dimethylbenzene Molecule
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Chemical structure of 1-Cyclohexyl-2,4-dimethylbenzene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-Cyclohexyl-2,4-dimethylbenzene is available in chemical structure page of 1-Cyclohexyl-2,4-dimethylbenzene, 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 1-Cyclohexyl-2,4-dimethylbenzene
The molecular weight of 1-Cyclohexyl-2,4-dimethylbenzene is available in molecular weight page of 1-Cyclohexyl-2,4-dimethylbenzene, 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 1-Cyclohexyl-2,4-dimethylbenzene
The chemical formula of 1-Cyclohexyl-2,4-dimethylbenzene is given in chemical formula page of 1-Cyclohexyl-2,4-dimethylbenzene, 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 1-Cyclohexyl-2,4-dimethylbenzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-Cyclohexyl-2,4-dimethylbenzene is:
InChI=1S/C14H20/c1-11-8-9-14(12(2)10-11)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3
It can provide a standard way to encode the molecular information of 1-Cyclohexyl-2,4-dimethylbenzene 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 1-Cyclohexyl-2,4-dimethylbenzene is:
InChIKey=AGLWOTGIKIGSJD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-Cyclohexyl-2,4-dimethylbenzene, but it needs to be linked to the full InChI to get back to the original structure of the 1-Cyclohexyl-2,4-dimethylbenzene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-Cyclohexyl-2,4-dimethylbenzene
The 1-Cyclohexyl-2,4-dimethylbenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-Cyclohexyl-2,4-dimethylbenzene including the registry numbers are listed below, if available:
- 1-Cyclohexyl-2,4-dimethylbenzene #
- 1,3-Dimethyl-4-cyclohexylbenzene
- 4-Cyclohexyl-m-xylene
1-Cyclohexyl-2,4-dimethylbenzene Identification Summary Frequently Asked Questions (FAQs)
What’s the 1-Cyclohexyl-2,4-dimethylbenzene formula? |
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C14H20 |
How many atoms and what elements are included in the 1-Cyclohexyl-2,4-dimethylbenzene molecule? |
34 atom(s) - 20 Hydrogen atom(s) and 14 Carbon atom(s) |
How many chemical bonds and what kind of bonds are in the 1-Cyclohexyl-2,4-dimethylbenzene structure? |
35 bond(s) - 15 non-H bond(s), 6 multiple bond(s), 1 rotatable bond(s), 6 aromatic bond(s), and 2 six-membered ring(s) |
What’s the 1-Cyclohexyl-2,4-dimethylbenzene’s molar mass? |
188.3086 g/mol |
What’s the SMILES structure of 1-Cyclohexyl-2,4-dimethylbenzene? |
Cc2ccc(C1CCCCC1)c(C)c2 |
What’s the InChI code of 1-Cyclohexyl-2,4-dimethylbenzene? |
InChI=1S/C14H20/c1-11-8-9-14(12(2)10-11)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3 |
What’s the InChIKey format of 1-Cyclohexyl-2,4-dimethylbenzene? |
AGLWOTGIKIGSJD-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).