Structure & Deep Data of 4-Propyl-1-naphthoic acid (C14H14O2)
Identification of 4-Propyl-1-naphthoic acid Chemical Compound
Chemical Formula | C14H14O2 |
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Molecular Weight | 214.25976 g/mol |
IUPAC Name | 4-propylnaphthalene-1-carboxylic acid |
SMILES String | CCCc1ccc(C(O)=O)c2ccccc12 |
InChI | InChI=1S/C14H14O2/c1-2-5-10-8-9-13(14(15)16)12-7-4-3-6-11(10)12/h3-4,6-9H,2,5H2,1H3,(H,15,16) |
InChIKey | JCRVNKIHIKWKKC-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 4-Propyl-1-naphthoic acid molecule contains a total of 31 bond(s). There are 17 non-H bond(s), 12 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 11 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 carboxylic acid(s) (aromatic), and 1 hydroxyl group(s). Images of the chemical structure of 4-Propyl-1-naphthoic acid are given below:
The 2D chemical structure image of 4-Propyl-1-naphthoic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-Propyl-1-naphthoic acid 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 4-Propyl-1-naphthoic acid 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 4-Propyl-1-naphthoic acid. 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 4-Propyl-1-naphthoic acid is provided here.
The 4-Propyl-1-naphthoic acid 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 4-Propyl-1-naphthoic acid 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 4-Propyl-1-naphthoic acid 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 4-Propyl-1-naphthoic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-Propyl-1-naphthoic acid
The SMILES string of 4-Propyl-1-naphthoic acid is CCCc1ccc(C(O)=O)c2ccccc12, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-Propyl-1-naphthoic acid.
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Structure Data File (SDF/MOL File) of 4-Propyl-1-naphthoic acid
The structure data file (SDF/MOL File) of 4-Propyl-1-naphthoic acid is available for download in the SDF page of 4-Propyl-1-naphthoic acid, which provides the information about the atoms, bonds, connectivity and coordinates of 4-Propyl-1-naphthoic acid. The 4-Propyl-1-naphthoic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-Propyl-1-naphthoic acid
The molecular formula of 4-Propyl-1-naphthoic acid is available in chemical formula page of 4-Propyl-1-naphthoic acid, 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 4-Propyl-1-naphthoic acid
The molecular weight of 4-Propyl-1-naphthoic acid is available in molecular weight page of 4-Propyl-1-naphthoic acid, 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 4-Propyl-1-naphthoic acid
The 4-Propyl-1-naphthoic acid compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-Propyl-1-naphthoic acid including the various registry numbers, if available:
- 107777-22-0
- 4-Propyl-1-naphthoic acid
- ANW-65966
- 1596AA
- 4-Propyl-naphthalen-1-carboxylic acid
4-Propyl-1-naphthoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-Propyl-1-naphthoic acid? |
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C14H14O2 |
How many atoms and what are the elements included the 4-Propyl-1-naphthoic acid molecule? |
30 atom(s) - 14 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 4-Propyl-1-naphthoic acid structure? |
31 bond(s) - 17 non-H bond(s), 12 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 11 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 carboxylic acid(s) (aromatic), and 1 hydroxyl group(s) |
What’s the 4-Propyl-1-naphthoic acid’s molecular weight? |
214.25976 g/mol |
What’s the SMILES code of 4-Propyl-1-naphthoic acid? |
CCCc1ccc(C(O)=O)c2ccccc12 |
What’s the InChI string of 4-Propyl-1-naphthoic acid? |
InChI=1S/C14H14O2/c1-2-5-10-8-9-13(14(15)16)12-7-4-3-6-11(10)12/h3-4,6-9H,2,5H2,1H3,(H,15,16) |
What’s the InChIKey code of 4-Propyl-1-naphthoic acid? |
JCRVNKIHIKWKKC-UHFFFAOYSA-N |
12
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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).