SDF/Mol File of Ethyl (3R)-3-(4-iodophenyl)butyl carbonate (C13H17IO3)
Identification of Ethyl (3R)-3-(4-iodophenyl)butyl carbonate Chemical Compound
| Chemical Formula | C13H17IO3 |
|---|---|
| Molecular Weight | 348.17675 g/mol |
| IUPAC Name | ethyl (3R)-3-(4-iodophenyl)butyl carbonate |
| SMILES String | CCOC(=O)OCCC(C)c1ccc(I)cc1 |
| InChI | InChI=1S/C13H17IO3/c1-3-16-13(15)17-9-8-10(2)11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3/t10-/m1/s1 |
| InChIKey | UYQNCKPINNKFCP-SNVBAGLBSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of ethyl (3R)-3-(4-iodophenyl)butyl carbonate 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 ethyl (3R)-3-(4-iodophenyl)butyl carbonate 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 Ethyl (3R)-3-(4-iodophenyl)butyl carbonate Molecule
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Chemical structure of ethyl (3R)-3-(4-iodophenyl)butyl carbonate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl (3R)-3-(4-iodophenyl)butyl carbonate is available in chemical structure page of ethyl (3R)-3-(4-iodophenyl)butyl carbonate, 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 ethyl (3R)-3-(4-iodophenyl)butyl carbonate
The molecular weight of ethyl (3R)-3-(4-iodophenyl)butyl carbonate is available in molecular weight page of ethyl (3R)-3-(4-iodophenyl)butyl carbonate, 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 ethyl (3R)-3-(4-iodophenyl)butyl carbonate
The chemical formula of ethyl (3R)-3-(4-iodophenyl)butyl carbonate is given in chemical formula page of ethyl (3R)-3-(4-iodophenyl)butyl carbonate, 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 ethyl (3R)-3-(4-iodophenyl)butyl carbonate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl (3R)-3-(4-iodophenyl)butyl carbonate is:
InChI=1S/C13H17IO3/c1-3-16-13(15)17-9-8-10(2)11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3/t10-/m1/s1
It can provide a standard way to encode the molecular information of ethyl (3R)-3-(4-iodophenyl)butyl carbonate 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 ethyl (3R)-3-(4-iodophenyl)butyl carbonate is:
InChIKey=UYQNCKPINNKFCP-SNVBAGLBSA-N
The InChIKey may allow easier web searches for ethyl (3R)-3-(4-iodophenyl)butyl carbonate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl (3R)-3-(4-iodophenyl)butyl carbonate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl (3R)-3-(4-iodophenyl)butyl carbonate
The ethyl (3R)-3-(4-iodophenyl)butyl carbonate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl (3R)-3-(4-iodophenyl)butyl carbonate including the registry numbers are listed below, if available:
None available.
Ethyl (3R)-3-(4-iodophenyl)butyl carbonate Identification Summary Frequently Asked Questions (FAQs)
| What’s the ethyl (3R)-3-(4-iodophenyl)butyl carbonate formula? |
|---|
| C13H17IO3 |
| How many atoms and what elements are included in the ethyl (3R)-3-(4-iodophenyl)butyl carbonate molecule? |
| 34 atom(s) - 17 Hydrogen atom(s), 13 Carbon atom(s), 3 Oxygen atom(s), and 1 Iodine atom(s) |
| How many chemical bonds and what kind of bonds are in the ethyl (3R)-3-(4-iodophenyl)butyl carbonate structure? |
| 34 bond(s) - 17 non-H bond(s), 7 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 carbonate (-thio) derivative(s) |
| What’s the ethyl (3R)-3-(4-iodophenyl)butyl carbonate’s molar mass? |
| 348.17675 g/mol |
| What’s the SMILES structure of ethyl (3R)-3-(4-iodophenyl)butyl carbonate? |
| CCOC(=O)OCCC(C)c1ccc(I)cc1 |
| What’s the InChI code of ethyl (3R)-3-(4-iodophenyl)butyl carbonate? |
| InChI=1S/C13H17IO3/c1-3-16-13(15)17-9-8-10(2)11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3/t10-/m1/s1 |
| What’s the InChIKey format of ethyl (3R)-3-(4-iodophenyl)butyl carbonate? |
| UYQNCKPINNKFCP-SNVBAGLBSA-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).