SDF/Mol File of 5-oxaspiro[2.4]heptane-1-carboxylic acid (C7H10O3)
Identification of 5-oxaspiro[2.4]heptane-1-carboxylic acid Chemical Compound
![2D chemical structure image of 5-oxaspiro[2.4]heptane-1-carboxylic acid](http://static.molinstincts.com/compound_common/5-oxaspiro-2-4-heptane-1-carboxylic-acid-2D-structure-CT1040502187.png)
| Chemical Formula | C7H10O3 |
|---|---|
| Molecular Weight | 142.1525 g/mol |
| IUPAC Name | 5-oxaspiro[2.4]heptane-1-carboxylic acid |
| SMILES String | OC(=O)C1CC12CCOC2 |
| InChI | InChI=1S/C7H10O3/c8-6(9)5-3-7(5)1-2-10-4-7/h5H,1-4H2,(H,8,9) |
| InChIKey | JFLODICQTNGUOG-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 5-oxaspiro[2.4]heptane-1-carboxylic 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 5-oxaspiro[2.4]heptane-1-carboxylic 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.
![3D chemical structure image of 5-oxaspiro[2.4]heptane-1-carboxylic acid](http://static.molinstincts.com/compound_3d/5-oxaspiro-2-4-heptane-1-carboxylic-acid-3D-structure-CT1040502187.png)
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 5-oxaspiro[2.4]heptane-1-carboxylic acid Molecule
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Chemical structure of 5-oxaspiro[2.4]heptane-1-carboxylic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 5-oxaspiro[2.4]heptane-1-carboxylic acid is available in chemical structure page of 5-oxaspiro[2.4]heptane-1-carboxylic 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 5-oxaspiro[2.4]heptane-1-carboxylic acid
The molecular weight of 5-oxaspiro[2.4]heptane-1-carboxylic acid is available in molecular weight page of 5-oxaspiro[2.4]heptane-1-carboxylic 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 5-oxaspiro[2.4]heptane-1-carboxylic acid
The chemical formula of 5-oxaspiro[2.4]heptane-1-carboxylic acid is given in chemical formula page of 5-oxaspiro[2.4]heptane-1-carboxylic 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 5-oxaspiro[2.4]heptane-1-carboxylic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 5-oxaspiro[2.4]heptane-1-carboxylic acid is:
InChI=1S/C7H10O3/c8-6(9)5-3-7(5)1-2-10-4-7/h5H,1-4H2,(H,8,9)
It can provide a standard way to encode the molecular information of 5-oxaspiro[2.4]heptane-1-carboxylic 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 5-oxaspiro[2.4]heptane-1-carboxylic acid is:
InChIKey=JFLODICQTNGUOG-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 5-oxaspiro[2.4]heptane-1-carboxylic acid, but it needs to be linked to the full InChI to get back to the original structure of the 5-oxaspiro[2.4]heptane-1-carboxylic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 5-oxaspiro[2.4]heptane-1-carboxylic acid
The 5-oxaspiro[2.4]heptane-1-carboxylic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 5-oxaspiro[2.4]heptane-1-carboxylic acid including the registry numbers are listed below, if available:
- Z1688198928
- 5-oxaspiro[2.4]heptane-1-carboxylicacid
- 1461705-13-4
5-oxaspiro[2.4]heptane-1-carboxylic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the 5-oxaspiro[2.4]heptane-1-carboxylic acid formula? |
|---|
| C7H10O3 |
| How many atoms and what elements are included in the 5-oxaspiro[2.4]heptane-1-carboxylic acid molecule? |
| 20 atom(s) - 10 Hydrogen atom(s), 7 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 5-oxaspiro[2.4]heptane-1-carboxylic acid structure? |
| 21 bond(s) - 11 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 1 three-membered ring(s), 1 five-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), 1 ether(s) (aliphatic), and 1 Oxolane(s) |
| What’s the 5-oxaspiro[2.4]heptane-1-carboxylic acid’s molar mass? |
| 142.1525 g/mol |
| What’s the SMILES structure of 5-oxaspiro[2.4]heptane-1-carboxylic acid? |
| OC(=O)C1CC12CCOC2 |
| What’s the InChI code of 5-oxaspiro[2.4]heptane-1-carboxylic acid? |
| InChI=1S/C7H10O3/c8-6(9)5-3-7(5)1-2-10-4-7/h5H,1-4H2,(H,8,9) |
| What’s the InChIKey format of 5-oxaspiro[2.4]heptane-1-carboxylic acid? |
| JFLODICQTNGUOG-UHFFFAOYSA-N |
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technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).