Structure & Deep Data of Trans-.alpha.-Necrodyl acetate (C12H20O2)
Identification of Trans-.alpha.-Necrodyl acetate Chemical Compound
| Chemical Formula | C12H20O2 |
|---|---|
| Molecular Weight | 196.286 g/mol |
| IUPAC Name | [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate |
| SMILES String | CC1C(=CC(COC(C)=O)C1(C)C)C |
| InChI | InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1 |
| InChIKey | LZTCNNXHQNNINB-GXSJLCMTSA-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 trans-.alpha.-Necrodyl acetate molecule contains a total of 34 bond(s). There are 14 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 1 five-membered ring(s), and 1 ester(s) (aliphatic). Images of the chemical structure of trans-.alpha.-Necrodyl acetate are given below:
The 2D chemical structure image of trans-.alpha.-Necrodyl acetate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of trans-.alpha.-Necrodyl acetate 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 trans-.alpha.-Necrodyl acetate 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 trans-.alpha.-Necrodyl acetate. 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 trans-.alpha.-Necrodyl acetate is provided here.
The trans-.alpha.-Necrodyl acetate 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 trans-.alpha.-Necrodyl acetate 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 trans-.alpha.-Necrodyl acetate 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 Trans-.alpha.-Necrodyl acetate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of trans-.alpha.-Necrodyl acetate
The SMILES string of trans-.alpha.-Necrodyl acetate is CC1C(=CC(COC(C)=O)C1(C)C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the trans-.alpha.-Necrodyl acetate.
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Structure Data File (SDF/MOL File) of trans-.alpha.-Necrodyl acetate
The structure data file (SDF/MOL File) of trans-.alpha.-Necrodyl acetate is available for download in the SDF page of trans-.alpha.-Necrodyl acetate, which provides the information about the atoms, bonds, connectivity and coordinates of trans-.alpha.-Necrodyl acetate. The trans-.alpha.-Necrodyl acetate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of trans-.alpha.-Necrodyl acetate
The molecular formula of trans-.alpha.-Necrodyl acetate is available in chemical formula page of trans-.alpha.-Necrodyl acetate, 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 trans-.alpha.-Necrodyl acetate
The molecular weight of trans-.alpha.-Necrodyl acetate is available in molecular weight page of trans-.alpha.-Necrodyl acetate, 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 trans-.alpha.-Necrodyl acetate
The trans-.alpha.-Necrodyl acetate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of trans-.alpha.-Necrodyl acetate including the various registry numbers, if available:
- trans-.alpha.-Necrodyl acetate
Trans-.alpha.-Necrodyl acetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of trans-.alpha.-Necrodyl acetate? |
|---|
| C12H20O2 |
| How many atoms and what are the elements included the trans-.alpha.-Necrodyl acetate molecule? |
| 34 atom(s) - 20 Hydrogen atom(s), 12 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the trans-.alpha.-Necrodyl acetate structure? |
| 34 bond(s) - 14 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 1 five-membered ring(s), and 1 ester(s) (aliphatic) |
| What’s the trans-.alpha.-Necrodyl acetate’s molecular weight? |
| 196.286 g/mol |
| What’s the SMILES code of trans-.alpha.-Necrodyl acetate? |
| CC1C(=CC(COC(C)=O)C1(C)C)C |
| What’s the InChI string of trans-.alpha.-Necrodyl acetate? |
| InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1 |
| What’s the InChIKey code of trans-.alpha.-Necrodyl acetate? |
| LZTCNNXHQNNINB-GXSJLCMTSA-N |
960
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).