Structure & Deep Data of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester (C7H15NO3)
Identification of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester Chemical Compound
Chemical Formula | C7H15NO3 |
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Molecular Weight | 161.1989 g/mol |
IUPAC Name | 3-hydroxy-2,2-dimethylpropyl N-methylcarbamate |
SMILES String | CNC(=O)OCC(C)(C)CO |
InChI | InChI=1S/C7H15NO3/c1-7(2,4-9)5-11-6(10)8-3/h9H,4-5H2,1-3H3,(H,8,10) |
InChIKey | NWWNKQSSEGYLTE-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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester molecule contains a total of 25 bond(s). There are 10 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 (thio-) carbamate(s) (aliphatic), 1 hydroxyl group(s), and 1 primary alcohol(s). Images of the chemical structure of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester are given below:
The 2D chemical structure image of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester. Download structure data file (SDF/MOL) file of this compound.
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Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is provided here.
The Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The SMILES string of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is CNC(=O)OCC(C)(C)CO, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester.
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Structure Data File (SDF/MOL File) of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The structure data file (SDF/MOL File) of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is available for download in the SDF page of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester, which provides the information about the atoms, bonds, connectivity and coordinates of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester. The Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The molecular formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is available in chemical formula page of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The molecular weight of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is available in molecular weight page of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester including the various registry numbers, if available:
- MFCD09608115
- 2,2-Dimethyl-3-methylcarbamoyloxy-propanol-(1)
- 25462-11-7
- Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
- M67176
Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester? |
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C7H15NO3 |
How many atoms and what are the elements included the Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester molecule? |
26 atom(s) - 15 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester structure? |
25 bond(s) - 10 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 (thio-) carbamate(s) (aliphatic), 1 hydroxyl group(s), and 1 primary alcohol(s) |
What’s the Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester’s molecular weight? |
161.1989 g/mol |
What’s the SMILES code of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester? |
CNC(=O)OCC(C)(C)CO |
What’s the InChI string of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester? |
InChI=1S/C7H15NO3/c1-7(2,4-9)5-11-6(10)8-3/h9H,4-5H2,1-3H3,(H,8,10) |
What’s the InChIKey code of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester? |
NWWNKQSSEGYLTE-UHFFFAOYSA-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).