Structure & Deep Data of 2,6-dihydroxy-4-methylbenzoic acid (C8H8O4)
Identification of 2,6-dihydroxy-4-methylbenzoic acid Chemical Compound
Chemical Formula | C8H8O4 |
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Molecular Weight | 168.14672 g/mol |
IUPAC Name | 2,6-dihydroxy-4-methylbenzoic acid |
SMILES String | Cc1cc(O)c(C(O)=O)c(O)c1 |
InChI | InChI=1S/C8H8O4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3,(H,11,12) |
InChIKey | YBZAVRDNSPUMFK-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 2,6-dihydroxy-4-methylbenzoic acid molecule contains a total of 20 bond(s). There are 12 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 hydroxyl group(s), and 2 aromatic hydroxyl(s). Images of the chemical structure of 2,6-dihydroxy-4-methylbenzoic acid are given below:
The 2D chemical structure image of 2,6-dihydroxy-4-methylbenzoic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 2,6-dihydroxy-4-methylbenzoic 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 2,6-dihydroxy-4-methylbenzoic 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 2,6-dihydroxy-4-methylbenzoic acid. 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 2,6-dihydroxy-4-methylbenzoic acid is provided here.
The 2,6-dihydroxy-4-methylbenzoic 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 2,6-dihydroxy-4-methylbenzoic 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 2,6-dihydroxy-4-methylbenzoic 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2,6-dihydroxy-4-methylbenzoic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 2,6-dihydroxy-4-methylbenzoic acid
The SMILES string of 2,6-dihydroxy-4-methylbenzoic acid is Cc1cc(O)c(C(O)=O)c(O)c1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 2,6-dihydroxy-4-methylbenzoic acid.
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Structure Data File (SDF/MOL File) of 2,6-dihydroxy-4-methylbenzoic acid
The structure data file (SDF/MOL File) of 2,6-dihydroxy-4-methylbenzoic acid is available for download in the SDF page of 2,6-dihydroxy-4-methylbenzoic acid, which provides the information about the atoms, bonds, connectivity and coordinates of 2,6-dihydroxy-4-methylbenzoic acid. The 2,6-dihydroxy-4-methylbenzoic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 2,6-dihydroxy-4-methylbenzoic acid
The molecular formula of 2,6-dihydroxy-4-methylbenzoic acid is available in chemical formula page of 2,6-dihydroxy-4-methylbenzoic 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 2,6-dihydroxy-4-methylbenzoic acid
The molecular weight of 2,6-dihydroxy-4-methylbenzoic acid is available in molecular weight page of 2,6-dihydroxy-4-methylbenzoic 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 2,6-dihydroxy-4-methylbenzoic acid
The 2,6-dihydroxy-4-methylbenzoic 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 2,6-dihydroxy-4-methylbenzoic acid including the various registry numbers, if available:
- AR-1L1420
- J-507487
- I01-5431
- C-04985
- 3P-058
- D2770
- 4 - Methyl - 2,6 - dihydroxybenzoic acid
- Benzoic acid,2,6-dihydroxy-4-methyl-
- 2-Carboxy-5-methylbenzene-1,3-diol
- MFCD00184686
- ANW-30629
- dihydroxymethylbenzenecarboxylicacid
- 4-Carboxy-3,5-dihydroxytoluene
- 2,6-Dihydroxy-p-toluic Acid
- AO-800/41069714
- 2,6-Dihydroxy-4-methylbenzenecarboxylic acid
- 2,6-dihydroxy-4-methyl-benzoic acid
- p-Orsellinic acid
- gamma-Resorcylic acid, 4-methyl-
- Benzoic acid, 2,6-dihydroxy-4-methyl-
- p-orcellinic acid
- p-Osellinic acid
- 4-Methyl-2,6-dihydroxybenzoic acid
- 480-67-1
2,6-dihydroxy-4-methylbenzoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 2,6-dihydroxy-4-methylbenzoic acid? |
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C8H8O4 |
How many atoms and what are the elements included the 2,6-dihydroxy-4-methylbenzoic acid molecule? |
20 atom(s) - 8 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 2,6-dihydroxy-4-methylbenzoic acid structure? |
20 bond(s) - 12 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 hydroxyl group(s), and 2 aromatic hydroxyl(s) |
What’s the 2,6-dihydroxy-4-methylbenzoic acid’s molecular weight? |
168.14672 g/mol |
What’s the SMILES code of 2,6-dihydroxy-4-methylbenzoic acid? |
Cc1cc(O)c(C(O)=O)c(O)c1 |
What’s the InChI string of 2,6-dihydroxy-4-methylbenzoic acid? |
InChI=1S/C8H8O4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3,(H,11,12) |
What’s the InChIKey code of 2,6-dihydroxy-4-methylbenzoic acid? |
YBZAVRDNSPUMFK-UHFFFAOYSA-N |
115
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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).