SDF/Mol File of (6R)-pentadecan-6-ylbenzene (C21H36)
Identification of (6R)-pentadecan-6-ylbenzene Chemical Compound
| Chemical Formula | C21H36 |
|---|---|
| Molecular Weight | 288.51054 g/mol |
| IUPAC Name | (6R)-pentadecan-6-ylbenzene |
| SMILES String | CCCCCCCCCC(CCCCC)c1ccccc1 |
| InChI | InChI=1S/C21H36/c1-3-5-7-8-9-10-13-17-20(16-12-6-4-2)21-18-14-11-15-19-21/h11,14-15,18-20H,3-10,12-13,16-17H2,1-2H3/t20-/m1/s1 |
| InChIKey | KLTHBRBVSPYEIQ-HXUWFJFHSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (6R)-pentadecan-6-ylbenzene 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 (6R)-pentadecan-6-ylbenzene 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 (6R)-pentadecan-6-ylbenzene Molecule
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Chemical structure of (6R)-pentadecan-6-ylbenzene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (6R)-pentadecan-6-ylbenzene is available in chemical structure page of (6R)-pentadecan-6-ylbenzene, 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 (6R)-pentadecan-6-ylbenzene
The molecular weight of (6R)-pentadecan-6-ylbenzene is available in molecular weight page of (6R)-pentadecan-6-ylbenzene, 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 (6R)-pentadecan-6-ylbenzene
The chemical formula of (6R)-pentadecan-6-ylbenzene is given in chemical formula page of (6R)-pentadecan-6-ylbenzene, 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 (6R)-pentadecan-6-ylbenzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (6R)-pentadecan-6-ylbenzene is:
InChI=1S/C21H36/c1-3-5-7-8-9-10-13-17-20(16-12-6-4-2)21-18-14-11-15-19-21/h11,14-15,18-20H,3-10,12-13,16-17H2,1-2H3/t20-/m1/s1
It can provide a standard way to encode the molecular information of (6R)-pentadecan-6-ylbenzene 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 (6R)-pentadecan-6-ylbenzene is:
InChIKey=KLTHBRBVSPYEIQ-HXUWFJFHSA-N
The InChIKey may allow easier web searches for (6R)-pentadecan-6-ylbenzene, but it needs to be linked to the full InChI to get back to the original structure of the (6R)-pentadecan-6-ylbenzene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (6R)-pentadecan-6-ylbenzene
The (6R)-pentadecan-6-ylbenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (6R)-pentadecan-6-ylbenzene including the registry numbers are listed below, if available:
None available.
(6R)-pentadecan-6-ylbenzene Identification Summary Frequently Asked Questions (FAQs)
| What’s the (6R)-pentadecan-6-ylbenzene formula? |
|---|
| C21H36 |
| How many atoms and what elements are included in the (6R)-pentadecan-6-ylbenzene molecule? |
| 57 atom(s) - 36 Hydrogen atom(s) and 21 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the (6R)-pentadecan-6-ylbenzene structure? |
| 57 bond(s) - 21 non-H bond(s), 6 multiple bond(s), 13 rotatable bond(s), 6 aromatic bond(s), and 1 six-membered ring(s) |
| What’s the (6R)-pentadecan-6-ylbenzene’s molar mass? |
| 288.51054 g/mol |
| What’s the SMILES structure of (6R)-pentadecan-6-ylbenzene? |
| CCCCCCCCCC(CCCCC)c1ccccc1 |
| What’s the InChI code of (6R)-pentadecan-6-ylbenzene? |
| InChI=1S/C21H36/c1-3-5-7-8-9-10-13-17-20(16-12-6-4-2)21-18-14-11-15-19-21/h11,14-15,18-20H,3-10,12-13,16-17H2,1-2H3/t20-/m1/s1 |
| What’s the InChIKey format of (6R)-pentadecan-6-ylbenzene? |
| KLTHBRBVSPYEIQ-HXUWFJFHSA-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).