Formula 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 |
|---|---|
| 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 Formula Description
The Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester molecule contains a total of 26 atom(s). There are 15 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s). A chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester can therefore be written as:
C7H15NO3
The chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester, which is not completely available in the chemical formula representation. The Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The chemical structure image of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is available in chemical structure page of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester.
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InChI (IUPAC International Chemical Identifier) information of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is:
InChI=1S/C7H15NO3/c1-7(2,4-9)5-11-6(10)8-3/h9H,4-5H2,1-3H3,(H,8,10)
It can provide a standard way to encode the molecular information of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is:
InChIKey=NWWNKQSSEGYLTE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester, but it needs to be linked to the full InChI to get back to the original structure of the Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester including the registry numbers is given below, 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? |
|---|
| C7H15NO3 |
| How many atoms and what are they in the Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester structure? |
| 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 are they in 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 molecular weight of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester? |
| 161.1989 g/mol |
| What’s the SMILES string of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester? |
| CNC(=O)OCC(C)(C)CO |
| What’s the InChI 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 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).