Molecular Weight 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 |
Molecular Weight Description
The 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate molecule consists of 14 Hydrogen atom(s), 9 Carbon atom(s), 4 Oxygen atom(s), and 2 Bromine atom(s) - a total of 29 atom(s). The molecular weight of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 346.01306 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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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, which provides the information on atoms, bonds, connectivity and coordinates of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate. The 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The molecular 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 provides the molecular geometry information, i.e., the spatial arrangement of atoms in 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate and the chemical bonds that hold the atoms together.
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Chemical formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The molecular formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is given in chemical formula page of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate, 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
In addition to the molecular weight information, the structural information of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate in a textual expression is available via InChi. The full standard InChI of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate is given below:
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 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
It may allow easier web searches for 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate as 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
There may be different names of the 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
None available.
1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
|---|
| C9H14Br2O4 |
| How many atoms and what are the elements in the 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate molecule? |
| 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 types of bonds are 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 molar mass of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
| 346.01306 g/mol |
| What’s the SMILES format 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 format 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 string of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
| YONNKMSQRQYPAS-PHDIDXHHSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).