SDF/Mol File of (2R,6S)-2,6-dimethylheptanedioic Acid (C9H16O4)
Identification of (2R,6S)-2,6-dimethylheptanedioic Acid Chemical Compound
| Chemical Formula | C9H16O4 |
|---|---|
| Molecular Weight | 188.22094 g/mol |
| IUPAC Name | (2R,6S)-2,6-dimethylheptanedioic acid |
| SMILES String | CC(CCCC(C)C(O)=O)C(O)=O |
| InChI | InChI=1S/C9H16O4/c1-6(8(10)11)4-3-5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t6-,7+ |
| InChIKey | MPOVRXTVHXDFII-KNVOCYPGSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2R,6S)-2,6-dimethylheptanedioic Acid 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 (2R,6S)-2,6-dimethylheptanedioic Acid 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 (2R,6S)-2,6-dimethylheptanedioic Acid Molecule
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Chemical structure of (2R,6S)-2,6-dimethylheptanedioic Acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2R,6S)-2,6-dimethylheptanedioic Acid is available in chemical structure page of (2R,6S)-2,6-dimethylheptanedioic Acid, 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 (2R,6S)-2,6-dimethylheptanedioic Acid
The molecular weight of (2R,6S)-2,6-dimethylheptanedioic Acid is available in molecular weight page of (2R,6S)-2,6-dimethylheptanedioic Acid, 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 (2R,6S)-2,6-dimethylheptanedioic Acid
The chemical formula of (2R,6S)-2,6-dimethylheptanedioic Acid is given in chemical formula page of (2R,6S)-2,6-dimethylheptanedioic Acid, 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 (2R,6S)-2,6-dimethylheptanedioic Acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2R,6S)-2,6-dimethylheptanedioic Acid is:
InChI=1S/C9H16O4/c1-6(8(10)11)4-3-5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t6-,7+
It can provide a standard way to encode the molecular information of (2R,6S)-2,6-dimethylheptanedioic Acid 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 (2R,6S)-2,6-dimethylheptanedioic Acid is:
InChIKey=MPOVRXTVHXDFII-KNVOCYPGSA-N
The InChIKey may allow easier web searches for (2R,6S)-2,6-dimethylheptanedioic Acid, but it needs to be linked to the full InChI to get back to the original structure of the (2R,6S)-2,6-dimethylheptanedioic Acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2R,6S)-2,6-dimethylheptanedioic Acid
The (2R,6S)-2,6-dimethylheptanedioic Acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2R,6S)-2,6-dimethylheptanedioic Acid including the registry numbers are listed below, if available:
None available.
(2R,6S)-2,6-dimethylheptanedioic Acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2R,6S)-2,6-dimethylheptanedioic Acid formula? |
|---|
| C9H16O4 |
| How many atoms and what elements are included in the (2R,6S)-2,6-dimethylheptanedioic Acid molecule? |
| 29 atom(s) - 16 Hydrogen atom(s), 9 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (2R,6S)-2,6-dimethylheptanedioic Acid structure? |
| 28 bond(s) - 12 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 2 carboxylic acid(s) (aliphatic), and 2 hydroxyl group(s) |
| What’s the (2R,6S)-2,6-dimethylheptanedioic Acid’s molar mass? |
| 188.22094 g/mol |
| What’s the SMILES structure of (2R,6S)-2,6-dimethylheptanedioic Acid? |
| CC(CCCC(C)C(O)=O)C(O)=O |
| What’s the InChI code of (2R,6S)-2,6-dimethylheptanedioic Acid? |
| InChI=1S/C9H16O4/c1-6(8(10)11)4-3-5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t6-,7+ |
| What’s the InChIKey format of (2R,6S)-2,6-dimethylheptanedioic Acid? |
| MPOVRXTVHXDFII-KNVOCYPGSA-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).