SDF/Mol File of Vinyl 2-furoate (C7H6O3)
Identification of Vinyl 2-furoate Chemical Compound
| Chemical Formula | C7H6O3 |
|---|---|
| Molecular Weight | 138.12074 g/mol |
| IUPAC Name | ethenyl furan-2-carboxylate |
| SMILES String | C=COC(=O)c1ccco1 |
| InChI | InChI=1S/C7H6O3/c1-2-9-7(8)6-4-3-5-10-6/h2-5H,1H2 |
| InChIKey | UDJQBKJWCBEDAU-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Vinyl 2-furoate 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 Vinyl 2-furoate 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying Vinyl 2-furoate Molecule
-
Chemical structure of Vinyl 2-furoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Vinyl 2-furoate is available in chemical structure page of Vinyl 2-furoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of Vinyl 2-furoate
The molecular weight of Vinyl 2-furoate is available in molecular weight page of Vinyl 2-furoate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of Vinyl 2-furoate
The chemical formula of Vinyl 2-furoate is given in chemical formula page of Vinyl 2-furoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of Vinyl 2-furoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Vinyl 2-furoate is:
InChI=1S/C7H6O3/c1-2-9-7(8)6-4-3-5-10-6/h2-5H,1H2
It can provide a standard way to encode the molecular information of Vinyl 2-furoate 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 Vinyl 2-furoate is:
InChIKey=UDJQBKJWCBEDAU-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Vinyl 2-furoate, but it needs to be linked to the full InChI to get back to the original structure of the Vinyl 2-furoate since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of Vinyl 2-furoate
The Vinyl 2-furoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Vinyl 2-furoate including the registry numbers are listed below, if available:
- C-55114
- 2-Furancarboxylic acid, ethenyl ester
- MFCD00080696
- 2-Furancarboxylic acid vinyl ester
- VINYL-2-FUROATE
- 2-Furancarboxylic acid,ethenyl ester
- 1917-10-8
- Vinyl 2-furoate
Vinyl 2-furoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Vinyl 2-furoate formula? |
|---|
| C7H6O3 |
| How many atoms and what elements are included in the Vinyl 2-furoate molecule? |
| 16 atom(s) - 6 Hydrogen atom(s), 7 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Vinyl 2-furoate structure? |
| 16 bond(s) - 10 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 ester(s) (aromatic), and 1 Furane(s) |
| What’s the Vinyl 2-furoate’s molar mass? |
| 138.12074 g/mol |
| What’s the SMILES structure of Vinyl 2-furoate? |
| C=COC(=O)c1ccco1 |
| What’s the InChI code of Vinyl 2-furoate? |
| InChI=1S/C7H6O3/c1-2-9-7(8)6-4-3-5-10-6/h2-5H,1H2 |
| What’s the InChIKey format of Vinyl 2-furoate? |
| UDJQBKJWCBEDAU-UHFFFAOYSA-N |
70
The contents of this page can freely be shared if cited as follows:
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).