SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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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Chemical structure of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
The chemical formula of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester is given 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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InChI (IUPAC International Chemical Identifier) information of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester including the registry numbers are listed 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester formula? |
|---|
| C7H15NO3 |
| How many atoms and what elements are included in 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 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 Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester’s molar mass? |
| 161.1989 g/mol |
| What’s the SMILES structure of Methyl-carbamic acid 3-hydroxy-2,2-dimethyl-propyl ester? |
| CNC(=O)OCC(C)(C)CO |
| What’s the InChI code 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 format 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).