Structure & Deep Data of Capsiconiate (C20H28O4)
Identification of Capsiconiate Chemical Compound
| Chemical Formula | C20H28O4 |
|---|---|
| Molecular Weight | 332.43392 g/mol |
| IUPAC Name | (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl (6E)-8-methylnon-6-enoate |
| SMILES String | COc1cc(C=CCOC(=O)CCCCC=CC(C)C)ccc1O |
| InChI | InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ |
| InChIKey | ZEWSMOFWZCBFSU-OAMUUVBCSA-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 capsiconiate molecule contains a total of 52 bond(s). There are 24 non-H bond(s), 9 multiple bond(s), 11 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 aromatic hydroxyl(s), and 1 ether(s) (aromatic). Images of the chemical structure of capsiconiate are given below:
The 2D chemical structure image of capsiconiate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of capsiconiate 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 capsiconiate 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 capsiconiate. 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 capsiconiate is provided here.
The capsiconiate 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 capsiconiate 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 capsiconiate 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.
Search Another Chemical Structure
Enter another compound to search for chemical structure:
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 Capsiconiate Molecule
-
SMILES (Simplified Molecular-Input Line-Entry System) string of capsiconiate
The SMILES string of capsiconiate is COc1cc(C=CCOC(=O)CCCCC=CC(C)C)ccc1O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the capsiconiate.
-
Structure Data File (SDF/MOL File) of capsiconiate
The structure data file (SDF/MOL File) of capsiconiate is available for download in the SDF page of capsiconiate, which provides the information about the atoms, bonds, connectivity and coordinates of capsiconiate. The capsiconiate structure data file can be imported to most of the cheminformatics software systems and applications.
-
Chemical formula of capsiconiate
The molecular formula of capsiconiate is available in chemical formula page of capsiconiate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
Molecular weight of capsiconiate
The molecular weight of capsiconiate is available in molecular weight page of capsiconiate, 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.
-
Other names (synonyms) or registry numbers of capsiconiate
The capsiconiate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of capsiconiate including the various registry numbers, if available:
- 8-Methyl-6-nonenoic acid (E)-3-(3-methoxy-4-hydroxyphenyl)-2-propenyl ester
- capsiconiate
Capsiconiate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of capsiconiate? |
|---|
| C20H28O4 |
| How many atoms and what are the elements included the capsiconiate molecule? |
| 52 atom(s) - 28 Hydrogen atom(s), 20 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the capsiconiate structure? |
| 52 bond(s) - 24 non-H bond(s), 9 multiple bond(s), 11 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 aromatic hydroxyl(s), and 1 ether(s) (aromatic) |
| What’s the capsiconiate’s molecular weight? |
| 332.43392 g/mol |
| What’s the SMILES code of capsiconiate? |
| COc1cc(C=CCOC(=O)CCCCC=CC(C)C)ccc1O |
| What’s the InChI string of capsiconiate? |
| InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ |
| What’s the InChIKey code of capsiconiate? |
| ZEWSMOFWZCBFSU-OAMUUVBCSA-N |
16
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).