SDF/Mol File of (3S)-undecan-3-ylbenzene (C17H28)
Identification of (3S)-undecan-3-ylbenzene Chemical Compound
| Chemical Formula | C17H28 |
|---|---|
| Molecular Weight | 232.40422 g/mol |
| IUPAC Name | (3S)-undecan-3-ylbenzene |
| SMILES String | CCCCCCCCC(CC)c1ccccc1 |
| InChI | InChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3/t16-/m0/s1 |
| InChIKey | NVHBFHMWJJMQTG-INIZCTEOSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (3S)-undecan-3-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 (3S)-undecan-3-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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Additional Information for Identifying (3S)-undecan-3-ylbenzene Molecule
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Chemical structure of (3S)-undecan-3-ylbenzene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (3S)-undecan-3-ylbenzene is available in chemical structure page of (3S)-undecan-3-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 (3S)-undecan-3-ylbenzene
The molecular weight of (3S)-undecan-3-ylbenzene is available in molecular weight page of (3S)-undecan-3-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 (3S)-undecan-3-ylbenzene
The chemical formula of (3S)-undecan-3-ylbenzene is given in chemical formula page of (3S)-undecan-3-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 (3S)-undecan-3-ylbenzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (3S)-undecan-3-ylbenzene is:
InChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3/t16-/m0/s1
It can provide a standard way to encode the molecular information of (3S)-undecan-3-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 (3S)-undecan-3-ylbenzene is:
InChIKey=NVHBFHMWJJMQTG-INIZCTEOSA-N
The InChIKey may allow easier web searches for (3S)-undecan-3-ylbenzene, but it needs to be linked to the full InChI to get back to the original structure of the (3S)-undecan-3-ylbenzene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (3S)-undecan-3-ylbenzene
The (3S)-undecan-3-ylbenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (3S)-undecan-3-ylbenzene including the registry numbers are listed below, if available:
None available.
(3S)-undecan-3-ylbenzene Identification Summary Frequently Asked Questions (FAQs)
| What’s the (3S)-undecan-3-ylbenzene formula? |
|---|
| C17H28 |
| How many atoms and what elements are included in the (3S)-undecan-3-ylbenzene molecule? |
| 45 atom(s) - 28 Hydrogen atom(s) and 17 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the (3S)-undecan-3-ylbenzene structure? |
| 45 bond(s) - 17 non-H bond(s), 6 multiple bond(s), 9 rotatable bond(s), 6 aromatic bond(s), and 1 six-membered ring(s) |
| What’s the (3S)-undecan-3-ylbenzene’s molar mass? |
| 232.40422 g/mol |
| What’s the SMILES structure of (3S)-undecan-3-ylbenzene? |
| CCCCCCCCC(CC)c1ccccc1 |
| What’s the InChI code of (3S)-undecan-3-ylbenzene? |
| InChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3/t16-/m0/s1 |
| What’s the InChIKey format of (3S)-undecan-3-ylbenzene? |
| NVHBFHMWJJMQTG-INIZCTEOSA-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).