Structure & Deep Data of 4-[(3S)-oxan-3-yl]benzoic acid (C12H14O3)
Identification of 4-[(3S)-oxan-3-yl]benzoic acid Chemical Compound
Chemical Formula | C12H14O3 |
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Molecular Weight | 206.23776 g/mol |
IUPAC Name | 4-[(3S)-oxan-3-yl]benzoic acid |
SMILES String | OC(=O)c1ccc(cc1)C2CCCOC2 |
InChI | InChI=1S/C12H14O3/c13-12(14)10-5-3-9(4-6-10)11-2-1-7-15-8-11/h3-6,11H,1-2,7-8H2,(H,13,14)/t11-/m1/s1 |
InChIKey | JYPYCJJRDTYMQO-LLVKDONJSA-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-[(3S)-oxan-3-yl]benzoic acid molecule contains a total of 30 bond(s). There are 16 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 hydroxyl group(s), and 1 ether(s) (aliphatic). Images of the chemical structure of 4-[(3S)-oxan-3-yl]benzoic acid are given below:
The 2D chemical structure image of 4-[(3S)-oxan-3-yl]benzoic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic acid is provided here.
The 4-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-[(3S)-oxan-3-yl]benzoic acid
The SMILES string of 4-[(3S)-oxan-3-yl]benzoic acid is OC(=O)c1ccc(cc1)C2CCCOC2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-[(3S)-oxan-3-yl]benzoic acid.
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Structure Data File (SDF/MOL File) of 4-[(3S)-oxan-3-yl]benzoic acid
The structure data file (SDF/MOL File) of 4-[(3S)-oxan-3-yl]benzoic acid is available for download in the SDF page of 4-[(3S)-oxan-3-yl]benzoic acid, which provides the information about the atoms, bonds, connectivity and coordinates of 4-[(3S)-oxan-3-yl]benzoic acid. The 4-[(3S)-oxan-3-yl]benzoic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-[(3S)-oxan-3-yl]benzoic acid
The molecular formula of 4-[(3S)-oxan-3-yl]benzoic acid is available in chemical formula page of 4-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic acid
The molecular weight of 4-[(3S)-oxan-3-yl]benzoic acid is available in molecular weight page of 4-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic acid
The 4-[(3S)-oxan-3-yl]benzoic 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-[(3S)-oxan-3-yl]benzoic acid including the various registry numbers, if available:
None available.
4-[(3S)-oxan-3-yl]benzoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-[(3S)-oxan-3-yl]benzoic acid? |
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C12H14O3 |
How many atoms and what are the elements included the 4-[(3S)-oxan-3-yl]benzoic acid molecule? |
29 atom(s) - 14 Hydrogen atom(s), 12 Carbon atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 4-[(3S)-oxan-3-yl]benzoic acid structure? |
30 bond(s) - 16 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 hydroxyl group(s), and 1 ether(s) (aliphatic) |
What’s the 4-[(3S)-oxan-3-yl]benzoic acid’s molecular weight? |
206.23776 g/mol |
What’s the SMILES code of 4-[(3S)-oxan-3-yl]benzoic acid? |
OC(=O)c1ccc(cc1)C2CCCOC2 |
What’s the InChI string of 4-[(3S)-oxan-3-yl]benzoic acid? |
InChI=1S/C12H14O3/c13-12(14)10-5-3-9(4-6-10)11-2-1-7-15-8-11/h3-6,11H,1-2,7-8H2,(H,13,14)/t11-/m1/s1 |
What’s the InChIKey code of 4-[(3S)-oxan-3-yl]benzoic acid? |
JYPYCJJRDTYMQO-LLVKDONJSA-N |
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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).