SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate Molecule
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Chemical structure of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate
The chemical 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
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate including the registry numbers are listed 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate formula? |
|---|
| C9H14Br2O4 |
| How many atoms and what elements are included 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 kind 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 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate’s molar mass? |
| 346.01306 g/mol |
| What’s the SMILES structure 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 code 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 format of 1,5-dimethyl (2S,4S)-2,4-dibromo-3,3-dimethylpentanedioate? |
| YONNKMSQRQYPAS-PHDIDXHHSA-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).