Formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate (C9H14Br2O4)
Identification of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate Chemical Compound
| Chemical Formula | C9H14Br2O4 |
|---|---|
| Molecular Weight | 346.01306 g/mol |
| IUPAC Name | 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate |
| SMILES String | COC(=O)C(Br)C(C)(C)C(Br)C(=O)OC |
| InChI | InChI=1S/C9H14Br2O4/c1-9(2,5(10)7(12)14-3)6(11)8(13)15-4/h5-6H,1-4H3/t5-,6-/m1/s1 |
| InChIKey | YONNKMSQRQYPAS-PHDIDXHHSA-N |
Chemical Formula Description
The 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate molecule contains a total of 29 atom(s). There are 14 Hydrogen atom(s), 9 Carbon atom(s), 4 Oxygen atom(s), and 2 Bromine atom(s). A chemical formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate can therefore be written as:
C9H14Br2O4
The chemical formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate Molecule
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Structure Data File (SDF/MOL File) of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The structure data file (SDF/MOL File) of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is available for download in the SDF page of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate providing the information about the atoms, bonds, connectivity and coordinates of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate, which is not completely available in the chemical formula representation. The 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The chemical structure image of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is available in chemical structure page of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate and the chemical bonds that hold the atoms together.
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Molecular weight of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The molecular weight of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is available in molecular weight page of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate, 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate.
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InChI (IUPAC International Chemical Identifier) information of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is:
InChI=1S/C9H14Br2O4/c1-9(2,5(10)7(12)14-3)6(11)8(13)15-4/h5-6H,1-4H3/t5-,6-/m1/s1
It can provide a standard way to encode the molecular information of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is:
InChIKey=YONNKMSQRQYPAS-PHDIDXHHSA-N
The InChIKey may allow easier web searches for 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate, but it needs to be linked to the full InChI to get back to the original structure of the 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate including the registry numbers is given below, if available:
None available.
1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
|---|
| C9H14Br2O4 |
| How many atoms and what are they in the 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate structure? |
| 29 atom(s) - 14 Hydrogen atom(s), 9 Carbon atom(s), 4 Oxygen atom(s), and 2 Bromine atom(s) |
| How many chemical bonds and what are they in the 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate structure? |
| 28 bond(s) - 14 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic) |
| What’s the molecular weight of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
| 346.01306 g/mol |
| What’s the SMILES string of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
| COC(=O)C(Br)C(C)(C)C(Br)C(=O)OC |
| What’s the InChI of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
| InChI=1S/C9H14Br2O4/c1-9(2,5(10)7(12)14-3)6(11)8(13)15-4/h5-6H,1-4H3/t5-,6-/m1/s1 |
| What’s the InChIKey of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
| YONNKMSQRQYPAS-PHDIDXHHSA-N |
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