SDF/Mol File of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol (C9H18O2)
Identification of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol Chemical Compound
Chemical Formula | C9H18O2 |
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Molecular Weight | 158.23802 g/mol |
IUPAC Name | 1-[(1S)-1-methoxyethyl]cyclohexan-1-ol |
SMILES String | COC(C)C1(O)CCCCC1 |
InChI | InChI=1S/C9H18O2/c1-8(11-2)9(10)6-4-3-5-7-9/h8,10H,3-7H2,1-2H3/t8-/m0/s1 |
InChIKey | HWDVQFQAZBFXNI-QMMMGPOBSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol 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 (+)-1-[(S)-1-Methoxyethyl]cyclohexanol 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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Additional Information for Identifying (+)-1-[(S)-1-Methoxyethyl]cyclohexanol Molecule
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Chemical structure of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol is available in chemical structure page of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol, 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 (+)-1-[(S)-1-Methoxyethyl]cyclohexanol
The molecular weight of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol is available in molecular weight page of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol, 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 (+)-1-[(S)-1-Methoxyethyl]cyclohexanol
The chemical formula of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol is given in chemical formula page of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol, 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 (+)-1-[(S)-1-Methoxyethyl]cyclohexanol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol is:
InChI=1S/C9H18O2/c1-8(11-2)9(10)6-4-3-5-7-9/h8,10H,3-7H2,1-2H3/t8-/m0/s1
It can provide a standard way to encode the molecular information of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol 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 (+)-1-[(S)-1-Methoxyethyl]cyclohexanol is:
InChIKey=HWDVQFQAZBFXNI-QMMMGPOBSA-N
The InChIKey may allow easier web searches for (+)-1-[(S)-1-Methoxyethyl]cyclohexanol, but it needs to be linked to the full InChI to get back to the original structure of the (+)-1-[(S)-1-Methoxyethyl]cyclohexanol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol
The (+)-1-[(S)-1-Methoxyethyl]cyclohexanol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol including the registry numbers are listed below, if available:
- (+)-1-[(S)-1-Methoxyethyl]cyclohexanol
(+)-1-[(S)-1-Methoxyethyl]cyclohexanol Identification Summary Frequently Asked Questions (FAQs)
What’s the (+)-1-[(S)-1-Methoxyethyl]cyclohexanol formula? |
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C9H18O2 |
How many atoms and what elements are included in the (+)-1-[(S)-1-Methoxyethyl]cyclohexanol molecule? |
29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the (+)-1-[(S)-1-Methoxyethyl]cyclohexanol structure? |
29 bond(s) - 11 non-H bond(s), 2 rotatable bond(s), 1 six-membered ring(s), 1 hydroxyl group(s), 1 tertiary alcohol(s), and 1 ether(s) (aliphatic) |
What’s the (+)-1-[(S)-1-Methoxyethyl]cyclohexanol’s molar mass? |
158.23802 g/mol |
What’s the SMILES structure of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol? |
COC(C)C1(O)CCCCC1 |
What’s the InChI code of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol? |
InChI=1S/C9H18O2/c1-8(11-2)9(10)6-4-3-5-7-9/h8,10H,3-7H2,1-2H3/t8-/m0/s1 |
What’s the InChIKey format of (+)-1-[(S)-1-Methoxyethyl]cyclohexanol? |
HWDVQFQAZBFXNI-QMMMGPOBSA-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).