Structure & Deep Data of 3-Heptyne (C7H12)
Identification of 3-Heptyne Chemical Compound
| Chemical Formula | C7H12 |
|---|---|
| Molecular Weight | 96.17018 g/mol |
| IUPAC Name | hept-3-yne |
| SMILES String | CCCC#CCC |
| InChI | InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3 |
| InChIKey | KLYHSJRCIZOUHE-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-Heptyne molecule contains a total of 18 bond(s). There are 6 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s), and 1 triple bond(s). Images of the chemical structure of 3-Heptyne are given below:
The 2D chemical structure image of 3-Heptyne is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-Heptyne 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-Heptyne 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-Heptyne. 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-Heptyne is provided here.
The 3-Heptyne 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-Heptyne 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-Heptyne 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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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
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Additional Information for Identifying 3-Heptyne Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-Heptyne
The SMILES string of 3-Heptyne is CCCC#CCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-Heptyne.
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Structure Data File (SDF/MOL File) of 3-Heptyne
The structure data file (SDF/MOL File) of 3-Heptyne is available for download in the SDF page of 3-Heptyne, which provides the information about the atoms, bonds, connectivity and coordinates of 3-Heptyne. The 3-Heptyne structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-Heptyne
The molecular formula of 3-Heptyne is available in chemical formula page of 3-Heptyne, 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-Heptyne
The molecular weight of 3-Heptyne is available in molecular weight page of 3-Heptyne, 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-Heptyne
The 3-Heptyne 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-Heptyne including the various registry numbers, if available:
- AR-1F3349
- I14-57841
- J-016152
- MFCD00039960
- 3-Heptyne, 97%
- 1-Ethyl-2-propylacetylene
- 2586-89-2
- 3-Heptyne
3-Heptyne Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-Heptyne? |
|---|
| C7H12 |
| How many atoms and what are the elements included the 3-Heptyne molecule? |
| 19 atom(s) - 12 Hydrogen atom(s) and 7 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are included the 3-Heptyne structure? |
| 18 bond(s) - 6 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s), and 1 triple bond(s) |
| What’s the 3-Heptyne’s molecular weight? |
| 96.17018 g/mol |
| What’s the SMILES code of 3-Heptyne? |
| CCCC#CCC |
| What’s the InChI string of 3-Heptyne? |
| InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3 |
| What’s the InChIKey code of 3-Heptyne? |
| KLYHSJRCIZOUHE-UHFFFAOYSA-N |
7646
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).