SDF/Mol File of 1-Octacosanol (C28H58O)
Identification of 1-Octacosanol Chemical Compound
| Chemical Formula | C28H58O |
|---|---|
| Molecular Weight | 410.75952 g/mol |
| IUPAC Name | octacosan-1-ol |
| SMILES String | CCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
| InChI | InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 |
| InChIKey | CNNRPFQICPFDPO-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-Octacosanol 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-Octacosanol 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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- CAS #: 64-17-5
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- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-Octacosanol Molecule
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Chemical structure of 1-Octacosanol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-Octacosanol is available in chemical structure page of 1-Octacosanol, 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-Octacosanol
The molecular weight of 1-Octacosanol is available in molecular weight page of 1-Octacosanol, 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-Octacosanol
The chemical formula of 1-Octacosanol is given in chemical formula page of 1-Octacosanol, 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-Octacosanol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-Octacosanol is:
InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
It can provide a standard way to encode the molecular information of 1-Octacosanol 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-Octacosanol is:
InChIKey=CNNRPFQICPFDPO-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-Octacosanol, but it needs to be linked to the full InChI to get back to the original structure of the 1-Octacosanol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-Octacosanol
The 1-Octacosanol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-Octacosanol including the registry numbers are listed below, if available:
- O8N
- SR-01000944875-1
- I06-0601
- C-21906
- A830795
- O0199
- N2155
- 4CH-024465
- K972
- 67905-27-5 (aluminum[1:3]salt)
- TRA-0205294
- RTR-019665
- LMFA05000003
- ANW-32394
- 81I2215OVK
- 1-Octacosanol, >=99% (GC)
- Octanosol
- polycosanol
- octacosyl
- Q-100644
- MFCD00044770
- C28H58O
- Policosanol
- OCTACOSANOL-1
- n-Octacosanol
- Cluytyl alcohol
- Octacosyl alcohol
- Montanyl alcohol
- 557-61-9
- Octacosanol
- 1-Octacosanol
1-Octacosanol Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1-Octacosanol formula? |
|---|
| C28H58O |
| How many atoms and what elements are included in the 1-Octacosanol molecule? |
| 87 atom(s) - 58 Hydrogen atom(s), 28 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1-Octacosanol structure? |
| 86 bond(s) - 28 non-H bond(s), 26 rotatable bond(s), 1 hydroxyl group(s), and 1 primary alcohol(s) |
| What’s the 1-Octacosanol’s molar mass? |
| 410.75952 g/mol |
| What’s the SMILES structure of 1-Octacosanol? |
| CCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
| What’s the InChI code of 1-Octacosanol? |
| InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 |
| What’s the InChIKey format of 1-Octacosanol? |
| CNNRPFQICPFDPO-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).