Structure & Deep Data of (2R,6S)-2,6-dimethylheptanedioic Acid (C9H16O4)
Identification of (2R,6S)-2,6-dimethylheptanedioic Acid Chemical Compound
Chemical Formula | C9H16O4 |
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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 |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The (2R,6S)-2,6-dimethylheptanedioic Acid molecule contains a total of 28 bond(s). There are 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). Images of the chemical structure of (2R,6S)-2,6-dimethylheptanedioic Acid are given below:
The 2D chemical structure image of (2R,6S)-2,6-dimethylheptanedioic Acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of (2R,6S)-2,6-dimethylheptanedioic Acid are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of (2R,6S)-2,6-dimethylheptanedioic Acid is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of (2R,6S)-2,6-dimethylheptanedioic Acid. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of (2R,6S)-2,6-dimethylheptanedioic Acid is provided here.
The (2R,6S)-2,6-dimethylheptanedioic Acid molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the (2R,6S)-2,6-dimethylheptanedioic Acid molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of (2R,6S)-2,6-dimethylheptanedioic Acid can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying (2R,6S)-2,6-dimethylheptanedioic Acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of (2R,6S)-2,6-dimethylheptanedioic Acid
The SMILES string of (2R,6S)-2,6-dimethylheptanedioic Acid is CC(CCCC(C)C(O)=O)C(O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the (2R,6S)-2,6-dimethylheptanedioic Acid.
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Structure Data File (SDF/MOL File) of (2R,6S)-2,6-dimethylheptanedioic Acid
The structure data file (SDF/MOL File) of (2R,6S)-2,6-dimethylheptanedioic Acid is available for download in the SDF page of (2R,6S)-2,6-dimethylheptanedioic Acid, which provides the information about the atoms, bonds, connectivity and coordinates of (2R,6S)-2,6-dimethylheptanedioic Acid. The (2R,6S)-2,6-dimethylheptanedioic Acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of (2R,6S)-2,6-dimethylheptanedioic Acid
The molecular formula of (2R,6S)-2,6-dimethylheptanedioic Acid is available 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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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 weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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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 called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of (2R,6S)-2,6-dimethylheptanedioic Acid including the various registry numbers, if available:
None available.
(2R,6S)-2,6-dimethylheptanedioic Acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of (2R,6S)-2,6-dimethylheptanedioic Acid? |
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C9H16O4 |
How many atoms and what are the elements included 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 included 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 molecular weight? |
188.22094 g/mol |
What’s the SMILES code of (2R,6S)-2,6-dimethylheptanedioic Acid? |
CC(CCCC(C)C(O)=O)C(O)=O |
What’s the InChI string 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 code 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).