Structure & Deep Data of 3-Oxaadipic acid dimethyl ester (C7H12O5)
Identification of 3-Oxaadipic acid dimethyl ester Chemical Compound
| Chemical Formula | C7H12O5 |
|---|---|
| Molecular Weight | 176.16718 g/mol |
| IUPAC Name | methyl 3-(2-methoxy-2-oxoethoxy)propanoate |
| SMILES String | COC(=O)CCOCC(=O)OC |
| InChI | InChI=1S/C7H12O5/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3 |
| InChIKey | YYUZBHSICSFGKN-UHFFFAOYSA-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 3-Oxaadipic acid dimethyl ester molecule contains a total of 23 bond(s). There are 11 non-H bond(s), 2 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 2 ester(s) (aliphatic), and 1 ether(s) (aliphatic). Images of the chemical structure of 3-Oxaadipic acid dimethyl ester are given below:
The 2D chemical structure image of 3-Oxaadipic acid dimethyl ester is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-Oxaadipic acid dimethyl ester 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 3-Oxaadipic acid dimethyl ester 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 3-Oxaadipic acid dimethyl ester. 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 3-Oxaadipic acid dimethyl ester is provided here.
The 3-Oxaadipic acid dimethyl ester 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 3-Oxaadipic acid dimethyl ester 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 3-Oxaadipic acid dimethyl ester 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 3-Oxaadipic acid dimethyl ester Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-Oxaadipic acid dimethyl ester
The SMILES string of 3-Oxaadipic acid dimethyl ester is COC(=O)CCOCC(=O)OC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-Oxaadipic acid dimethyl ester.
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Structure Data File (SDF/MOL File) of 3-Oxaadipic acid dimethyl ester
The structure data file (SDF/MOL File) of 3-Oxaadipic acid dimethyl ester is available for download in the SDF page of 3-Oxaadipic acid dimethyl ester, which provides the information about the atoms, bonds, connectivity and coordinates of 3-Oxaadipic acid dimethyl ester. The 3-Oxaadipic acid dimethyl ester structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-Oxaadipic acid dimethyl ester
The molecular formula of 3-Oxaadipic acid dimethyl ester is available in chemical formula page of 3-Oxaadipic acid dimethyl ester, 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 3-Oxaadipic acid dimethyl ester
The molecular weight of 3-Oxaadipic acid dimethyl ester is available in molecular weight page of 3-Oxaadipic acid dimethyl ester, 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 3-Oxaadipic acid dimethyl ester
The 3-Oxaadipic acid dimethyl ester compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3-Oxaadipic acid dimethyl ester including the various registry numbers, if available:
- 3210-60-4
- 3-Oxaadipic acid dimethyl ester
3-Oxaadipic acid dimethyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-Oxaadipic acid dimethyl ester? |
|---|
| C7H12O5 |
| How many atoms and what are the elements included the 3-Oxaadipic acid dimethyl ester molecule? |
| 24 atom(s) - 12 Hydrogen atom(s), 7 Carbon atom(s), and 5 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the 3-Oxaadipic acid dimethyl ester structure? |
| 23 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 2 ester(s) (aliphatic), and 1 ether(s) (aliphatic) |
| What’s the 3-Oxaadipic acid dimethyl ester’s molecular weight? |
| 176.16718 g/mol |
| What’s the SMILES code of 3-Oxaadipic acid dimethyl ester? |
| COC(=O)CCOCC(=O)OC |
| What’s the InChI string of 3-Oxaadipic acid dimethyl ester? |
| InChI=1S/C7H12O5/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3 |
| What’s the InChIKey code of 3-Oxaadipic acid dimethyl ester? |
| YYUZBHSICSFGKN-UHFFFAOYSA-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).