Structure of 3-Bromo-3-methylpentane (C6H13Br)
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| Chemical Formula | C6H13Br |
|---|---|
| Molecular Weight | 165.07142 g/mol |
| IUPAC Name | 3-bromo-3-methylpentane |
| SMILES String | CCC(C)(Br)CC |
| InChI | InChI=1S/C6H13Br/c1-4-6(3,7)5-2/h4-5H2,1-3H3 |
| InChIKey | ZRPQYKLJSOLRPZ-UHFFFAOYSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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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-Bromo-3-methylpentane molecule contains a total of 19 bond(s). There are 6 non-H bond(s) and 2 rotatable bond(s). Images of the chemical structure of 3-Bromo-3-methylpentane are given below:
The 2D chemical structure image of 3-Bromo-3-methylpentane is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-Bromo-3-methylpentane 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-Bromo-3-methylpentane 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-Bromo-3-methylpentane. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 3-Bromo-3-methylpentane is provided here.
The 3-Bromo-3-methylpentane 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-Bromo-3-methylpentane 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-Bromo-3-methylpentane 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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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying 3-Bromo-3-methylpentane Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-Bromo-3-methylpentane
The SMILES string of 3-Bromo-3-methylpentane is CCC(C)(Br)CC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-Bromo-3-methylpentane.
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Structure Data File (SDF/MOL File) of 3-Bromo-3-methylpentane
The structure data file (SDF/MOL File) of 3-Bromo-3-methylpentane is available for download in the SDF page of 3-Bromo-3-methylpentane, which provides the information about the atoms, bonds, connectivity and coordinates of 3-Bromo-3-methylpentane. The 3-Bromo-3-methylpentane structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-Bromo-3-methylpentane
The molecular formula of 3-Bromo-3-methylpentane is available in chemical formula page of 3-Bromo-3-methylpentane, 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-Bromo-3-methylpentane
The molecular weight of 3-Bromo-3-methylpentane is available in molecular weight page of 3-Bromo-3-methylpentane, 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-Bromo-3-methylpentane
The 3-Bromo-3-methylpentane 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-Bromo-3-methylpentane including the various registry numbers, if available:
- C-51423
- AR-1F2225
- PENTANE,3-BROMO-3-METHYL-
- Pentane, 3-bromo-3-methyl-
- 25346-31-0
3-Bromo-3-methylpentane Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-Bromo-3-methylpentane? |
|---|
| C6H13Br |
| How many atoms and what are the elements included the 3-Bromo-3-methylpentane molecule? |
| 20 atom(s) - 13 Hydrogen atom(s), 6 Carbon atom(s), and 1 Bromine atom(s) |
| How many chemical bonds and what kind of bonds are included the 3-Bromo-3-methylpentane structure? |
| 19 bond(s) - 6 non-H bond(s) and 2 rotatable bond(s) |
| What’s the 3-Bromo-3-methylpentane’s molecular weight? |
| 165.07142 g/mol |
| What’s the SMILES code of 3-Bromo-3-methylpentane? |
| CCC(C)(Br)CC |
| What’s the InChI string of 3-Bromo-3-methylpentane? |
| InChI=1S/C6H13Br/c1-4-6(3,7)5-2/h4-5H2,1-3H3 |
| What’s the InChIKey code of 3-Bromo-3-methylpentane? |
| ZRPQYKLJSOLRPZ-UHFFFAOYSA-N |