SDF/Mol File of 4,4-Diethylcyclohexanone (C10H18O)
Identification of 4,4-Diethylcyclohexanone Chemical Compound
Chemical Formula | C10H18O |
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Molecular Weight | 154.24932 g/mol |
IUPAC Name | 4,4-diethylcyclohexan-1-one |
SMILES String | CCC1(CC)CCC(=O)CC1 |
InChI | InChI=1S/C10H18O/c1-3-10(4-2)7-5-9(11)6-8-10/h3-8H2,1-2H3 |
InChIKey | INHUQGFGLUTUKZ-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4,4-Diethylcyclohexanone 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 4,4-Diethylcyclohexanone 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4,4-Diethylcyclohexanone Molecule
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Chemical structure of 4,4-Diethylcyclohexanone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4,4-Diethylcyclohexanone is available in chemical structure page of 4,4-Diethylcyclohexanone, 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 4,4-Diethylcyclohexanone
The molecular weight of 4,4-Diethylcyclohexanone is available in molecular weight page of 4,4-Diethylcyclohexanone, 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 4,4-Diethylcyclohexanone
The chemical formula of 4,4-Diethylcyclohexanone is given in chemical formula page of 4,4-Diethylcyclohexanone, 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 4,4-Diethylcyclohexanone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4,4-Diethylcyclohexanone is:
InChI=1S/C10H18O/c1-3-10(4-2)7-5-9(11)6-8-10/h3-8H2,1-2H3
It can provide a standard way to encode the molecular information of 4,4-Diethylcyclohexanone 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 4,4-Diethylcyclohexanone is:
InChIKey=INHUQGFGLUTUKZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4,4-Diethylcyclohexanone, but it needs to be linked to the full InChI to get back to the original structure of the 4,4-Diethylcyclohexanone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4,4-Diethylcyclohexanone
The 4,4-Diethylcyclohexanone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4,4-Diethylcyclohexanone including the registry numbers are listed below, if available:
- EN300-160270
- J-513995
- Cyclohexanone, 4,4-diethyl-
- 4,4-diethyl-1-cyclohexanone
- 4,4-diethyl-cyclohexanone
- 4,4-diethyl cyclohexanone
- 35155-51-2
- 4,4-Diethylcyclohexanone
4,4-Diethylcyclohexanone Identification Summary Frequently Asked Questions (FAQs)
What’s the 4,4-Diethylcyclohexanone formula? |
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C10H18O |
How many atoms and what elements are included in the 4,4-Diethylcyclohexanone molecule? |
29 atom(s) - 18 Hydrogen atom(s), 10 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 4,4-Diethylcyclohexanone structure? |
29 bond(s) - 11 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 1 six-membered ring(s), and 1 ketone(s) (aliphatic) |
What’s the 4,4-Diethylcyclohexanone’s molar mass? |
154.24932 g/mol |
What’s the SMILES structure of 4,4-Diethylcyclohexanone? |
CCC1(CC)CCC(=O)CC1 |
What’s the InChI code of 4,4-Diethylcyclohexanone? |
InChI=1S/C10H18O/c1-3-10(4-2)7-5-9(11)6-8-10/h3-8H2,1-2H3 |
What’s the InChIKey format of 4,4-Diethylcyclohexanone? |
INHUQGFGLUTUKZ-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).