SDF/Mol File of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione (C20H20O2)
Identification of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione Chemical Compound
| Chemical Formula | C20H20O2 |
|---|---|
| Molecular Weight | 292.3716 g/mol |
| IUPAC Name | 2-(diphenylmethyl)-2-ethylcyclopentane-1,3-dione |
| SMILES String | CCC3(C(c1ccccc1)c2ccccc2)C(=O)CCC3=O |
| InChI | InChI=1S/C20H20O2/c1-2-20(17(21)13-14-18(20)22)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,2,13-14H2,1H3 |
| InChIKey | RCDILNXWJKKJKV-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione 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 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione Molecule
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Chemical structure of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione is available in chemical structure page of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione, 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 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione
The molecular weight of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione is available in molecular weight page of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione, 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 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione
The chemical formula of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione is given in chemical formula page of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione, 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 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione is:
InChI=1S/C20H20O2/c1-2-20(17(21)13-14-18(20)22)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,2,13-14H2,1H3
It can provide a standard way to encode the molecular information of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione 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 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione is:
InChIKey=RCDILNXWJKKJKV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione, but it needs to be linked to the full InChI to get back to the original structure of the 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione
The 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione including the registry numbers are listed below, if available:
- 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione
2-Benzhydryl-2-ethyl-1,3-cyclopentanedione Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione formula? |
|---|
| C20H20O2 |
| How many atoms and what elements are included in the 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione molecule? |
| 42 atom(s) - 20 Hydrogen atom(s), 20 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione structure? |
| 44 bond(s) - 24 non-H bond(s), 14 multiple bond(s), 4 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), and 2 ketone(s) (aliphatic) |
| What’s the 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione’s molar mass? |
| 292.3716 g/mol |
| What’s the SMILES structure of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione? |
| CCC3(C(c1ccccc1)c2ccccc2)C(=O)CCC3=O |
| What’s the InChI code of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione? |
| InChI=1S/C20H20O2/c1-2-20(17(21)13-14-18(20)22)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,2,13-14H2,1H3 |
| What’s the InChIKey format of 2-Benzhydryl-2-ethyl-1,3-cyclopentanedione? |
| RCDILNXWJKKJKV-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).