Formula 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 |
Chemical Formula Description
The ethyl (3R)-3-(4-iodophenyl)butyl carbonate molecule contains a total of 34 atom(s). There are 17 Hydrogen atom(s), 13 Carbon atom(s), 3 Oxygen atom(s), and 1 Iodine atom(s). A chemical formula of ethyl (3R)-3-(4-iodophenyl)butyl carbonate can therefore be written as:
C13H17IO3
The chemical formula of ethyl (3R)-3-(4-iodophenyl)butyl carbonate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Ethyl (3R)-3-(4-iodophenyl)butyl carbonate Molecule
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Structure Data File (SDF/MOL File) of ethyl (3R)-3-(4-iodophenyl)butyl carbonate
The structure data file (SDF/MOL File) of ethyl (3R)-3-(4-iodophenyl)butyl carbonate is available for download in the SDF page of ethyl (3R)-3-(4-iodophenyl)butyl carbonate providing the information about the atoms, bonds, connectivity and coordinates of ethyl (3R)-3-(4-iodophenyl)butyl carbonate, which is not completely available in the chemical formula representation. The ethyl (3R)-3-(4-iodophenyl)butyl carbonate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of ethyl (3R)-3-(4-iodophenyl)butyl carbonate
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 in the chemical formula of ethyl (3R)-3-(4-iodophenyl)butyl carbonate 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of ethyl (3R)-3-(4-iodophenyl)butyl carbonate.
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InChI (IUPAC International Chemical Identifier) information of ethyl (3R)-3-(4-iodophenyl)butyl carbonate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of ethyl (3R)-3-(4-iodophenyl)butyl carbonate including the registry numbers is given below, if available:
None available.
Ethyl (3R)-3-(4-iodophenyl)butyl carbonate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of ethyl (3R)-3-(4-iodophenyl)butyl carbonate? |
|---|
| C13H17IO3 |
| How many atoms and what are they in the ethyl (3R)-3-(4-iodophenyl)butyl carbonate structure? |
| 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 are they 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 molecular weight of ethyl (3R)-3-(4-iodophenyl)butyl carbonate? |
| 348.17675 g/mol |
| What’s the SMILES string of ethyl (3R)-3-(4-iodophenyl)butyl carbonate? |
| CCOC(=O)OCCC(C)c1ccc(I)cc1 |
| What’s the InChI 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 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
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).