SDF/Mol File of (5R)-5-hydroxy-6,6-dimethyloctanal (C10H20O2)
Identification of (5R)-5-hydroxy-6,6-dimethyloctanal Chemical Compound
| Chemical Formula | C10H20O2 |
|---|---|
| Molecular Weight | 172.2646 g/mol |
| IUPAC Name | (5R)-5-hydroxy-6,6-dimethyloctanal |
| SMILES String | CCC(C)(C)C(O)CCCC=O |
| InChI | InChI=1S/C10H20O2/c1-4-10(2,3)9(12)7-5-6-8-11/h8-9,12H,4-7H2,1-3H3/t9-/m1/s1 |
| InChIKey | NSRAGLIYEXIPBO-SECBINFHSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (5R)-5-hydroxy-6,6-dimethyloctanal 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 (5R)-5-hydroxy-6,6-dimethyloctanal 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 (5R)-5-hydroxy-6,6-dimethyloctanal Molecule
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Chemical structure of (5R)-5-hydroxy-6,6-dimethyloctanal
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (5R)-5-hydroxy-6,6-dimethyloctanal is available in chemical structure page of (5R)-5-hydroxy-6,6-dimethyloctanal, 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 (5R)-5-hydroxy-6,6-dimethyloctanal
The molecular weight of (5R)-5-hydroxy-6,6-dimethyloctanal is available in molecular weight page of (5R)-5-hydroxy-6,6-dimethyloctanal, 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 (5R)-5-hydroxy-6,6-dimethyloctanal
The chemical formula of (5R)-5-hydroxy-6,6-dimethyloctanal is given in chemical formula page of (5R)-5-hydroxy-6,6-dimethyloctanal, 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 (5R)-5-hydroxy-6,6-dimethyloctanal
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (5R)-5-hydroxy-6,6-dimethyloctanal is:
InChI=1S/C10H20O2/c1-4-10(2,3)9(12)7-5-6-8-11/h8-9,12H,4-7H2,1-3H3/t9-/m1/s1
It can provide a standard way to encode the molecular information of (5R)-5-hydroxy-6,6-dimethyloctanal 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 (5R)-5-hydroxy-6,6-dimethyloctanal is:
InChIKey=NSRAGLIYEXIPBO-SECBINFHSA-N
The InChIKey may allow easier web searches for (5R)-5-hydroxy-6,6-dimethyloctanal, but it needs to be linked to the full InChI to get back to the original structure of the (5R)-5-hydroxy-6,6-dimethyloctanal since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (5R)-5-hydroxy-6,6-dimethyloctanal
The (5R)-5-hydroxy-6,6-dimethyloctanal compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (5R)-5-hydroxy-6,6-dimethyloctanal including the registry numbers are listed below, if available:
None available.
(5R)-5-hydroxy-6,6-dimethyloctanal Identification Summary Frequently Asked Questions (FAQs)
| What’s the (5R)-5-hydroxy-6,6-dimethyloctanal formula? |
|---|
| C10H20O2 |
| How many atoms and what elements are included in the (5R)-5-hydroxy-6,6-dimethyloctanal molecule? |
| 32 atom(s) - 20 Hydrogen atom(s), 10 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (5R)-5-hydroxy-6,6-dimethyloctanal structure? |
| 31 bond(s) - 11 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), 1 aldehyde(s) (aliphatic), 1 hydroxyl group(s), and 1 secondary alcohol(s) |
| What’s the (5R)-5-hydroxy-6,6-dimethyloctanal’s molar mass? |
| 172.2646 g/mol |
| What’s the SMILES structure of (5R)-5-hydroxy-6,6-dimethyloctanal? |
| CCC(C)(C)C(O)CCCC=O |
| What’s the InChI code of (5R)-5-hydroxy-6,6-dimethyloctanal? |
| InChI=1S/C10H20O2/c1-4-10(2,3)9(12)7-5-6-8-11/h8-9,12H,4-7H2,1-3H3/t9-/m1/s1 |
| What’s the InChIKey format of (5R)-5-hydroxy-6,6-dimethyloctanal? |
| NSRAGLIYEXIPBO-SECBINFHSA-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).