Structure & Deep Data of Phthalic acid ditetradecyl ester (C36H62O4)
Identification of Phthalic acid ditetradecyl ester Chemical Compound
| Chemical Formula | C36H62O4 |
|---|---|
| Molecular Weight | 558.87508 g/mol |
| IUPAC Name | 1,2-ditetradecyl benzene-1,2-dicarboxylate |
| SMILES String | CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCC |
| InChI | InChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-39-35(37)33-29-25-26-30-34(33)36(38)40-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27-28,31-32H2,1-2H3 |
| InChIKey | DISZQMPRUTYNJL-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 Phthalic acid ditetradecyl ester molecule contains a total of 102 bond(s). There are 40 non-H bond(s), 8 multiple bond(s), 30 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 2 ester(s) (aromatic). Images of the chemical structure of Phthalic acid ditetradecyl ester are given below:
The 2D chemical structure image of Phthalic acid ditetradecyl ester is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Phthalic acid ditetradecyl ester 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 Phthalic acid ditetradecyl ester 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 Phthalic acid ditetradecyl ester. 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 Phthalic acid ditetradecyl ester is provided here.
The Phthalic acid ditetradecyl ester 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 Phthalic acid ditetradecyl ester 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 Phthalic acid ditetradecyl ester 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 Phthalic acid ditetradecyl ester Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Phthalic acid ditetradecyl ester
The SMILES string of Phthalic acid ditetradecyl ester is CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Phthalic acid ditetradecyl ester.
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Structure Data File (SDF/MOL File) of Phthalic acid ditetradecyl ester
The structure data file (SDF/MOL File) of Phthalic acid ditetradecyl ester is available for download in the SDF page of Phthalic acid ditetradecyl ester, which provides the information about the atoms, bonds, connectivity and coordinates of Phthalic acid ditetradecyl ester. The Phthalic acid ditetradecyl ester structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Phthalic acid ditetradecyl ester
The molecular formula of Phthalic acid ditetradecyl ester is available in chemical formula page of Phthalic acid ditetradecyl ester, 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 Phthalic acid ditetradecyl ester
The molecular weight of Phthalic acid ditetradecyl ester is available in molecular weight page of Phthalic acid ditetradecyl ester, 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 Phthalic acid ditetradecyl ester
The Phthalic acid ditetradecyl ester compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Phthalic acid ditetradecyl ester including the various registry numbers, if available:
- Phthalic acid ditetradecyl ester
Phthalic acid ditetradecyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Phthalic acid ditetradecyl ester? |
|---|
| C36H62O4 |
| How many atoms and what are the elements included the Phthalic acid ditetradecyl ester molecule? |
| 102 atom(s) - 62 Hydrogen atom(s), 36 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Phthalic acid ditetradecyl ester structure? |
| 102 bond(s) - 40 non-H bond(s), 8 multiple bond(s), 30 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 2 ester(s) (aromatic) |
| What’s the Phthalic acid ditetradecyl ester’s molecular weight? |
| 558.87508 g/mol |
| What’s the SMILES code of Phthalic acid ditetradecyl ester? |
| CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCC |
| What’s the InChI string of Phthalic acid ditetradecyl ester? |
| InChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-39-35(37)33-29-25-26-30-34(33)36(38)40-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27-28,31-32H2,1-2H3 |
| What’s the InChIKey code of Phthalic acid ditetradecyl ester? |
| DISZQMPRUTYNJL-UHFFFAOYSA-N |
454
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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).