SDF/Mol File of Ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate (C12H22O3)
Identification of Ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate Chemical Compound
| Chemical Formula | C12H22O3 |
|---|---|
| Molecular Weight | 214.30128 g/mol |
| IUPAC Name | ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate |
| SMILES String | CCOC(=O)C(CC)C(C)(O)C=C(C)C |
| InChI | InChI=1S/C12H22O3/c1-6-10(11(13)15-7-2)12(5,14)8-9(3)4/h8,10,14H,6-7H2,1-5H3/t10-,12-/m1/s1 |
| InChIKey | BJFQFRNBKZQYOA-ZYHUDNBSSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate 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 ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate 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 Ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate Molecule
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Chemical structure of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate is available in chemical structure page of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate, 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 ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate
The molecular weight of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate is available in molecular weight page of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate, 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 ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate
The chemical formula of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate is given in chemical formula page of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate, 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 ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate is:
InChI=1S/C12H22O3/c1-6-10(11(13)15-7-2)12(5,14)8-9(3)4/h8,10,14H,6-7H2,1-5H3/t10-,12-/m1/s1
It can provide a standard way to encode the molecular information of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate 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 ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate is:
InChIKey=BJFQFRNBKZQYOA-ZYHUDNBSSA-N
The InChIKey may allow easier web searches for ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate
The ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate including the registry numbers are listed below, if available:
None available.
Ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate formula? |
|---|
| C12H22O3 |
| How many atoms and what elements are included in the ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate molecule? |
| 37 atom(s) - 22 Hydrogen atom(s), 12 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate structure? |
| 36 bond(s) - 14 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 1 ester(s) (aliphatic), 1 hydroxyl group(s), and 1 tertiary alcohol(s) |
| What’s the ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate’s molar mass? |
| 214.30128 g/mol |
| What’s the SMILES structure of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate? |
| CCOC(=O)C(CC)C(C)(O)C=C(C)C |
| What’s the InChI code of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate? |
| InChI=1S/C12H22O3/c1-6-10(11(13)15-7-2)12(5,14)8-9(3)4/h8,10,14H,6-7H2,1-5H3/t10-,12-/m1/s1 |
| What’s the InChIKey format of ethyl (2S,3R)-2-ethyl-3-hydroxy-3,5-dimethylhex-4-enoate? |
| BJFQFRNBKZQYOA-ZYHUDNBSSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).