SDF/Mol File of Methyl undecenoyl leucinate (C18H33NO3)
Identification of Methyl undecenoyl leucinate Chemical Compound
| Chemical Formula | C18H33NO3 |
|---|---|
| Molecular Weight | 311.45952 g/mol |
| IUPAC Name | methyl (2S)-4-methyl-2-(undec-10-enamido)pentanoate |
| SMILES String | COC(=O)C(CC(C)C)NC(=O)CCCCCCCCC=C |
| InChI | InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1 |
| InChIKey | ICMAWHHKHYZNDA-INIZCTEOSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Methyl undecenoyl leucinate 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 Methyl undecenoyl leucinate 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 Methyl undecenoyl leucinate Molecule
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Chemical structure of Methyl undecenoyl leucinate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Methyl undecenoyl leucinate is available in chemical structure page of Methyl undecenoyl leucinate, 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 Methyl undecenoyl leucinate
The molecular weight of Methyl undecenoyl leucinate is available in molecular weight page of Methyl undecenoyl leucinate, 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 Methyl undecenoyl leucinate
The chemical formula of Methyl undecenoyl leucinate is given in chemical formula page of Methyl undecenoyl leucinate, 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 Methyl undecenoyl leucinate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Methyl undecenoyl leucinate is:
InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1
It can provide a standard way to encode the molecular information of Methyl undecenoyl leucinate 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 Methyl undecenoyl leucinate is:
InChIKey=ICMAWHHKHYZNDA-INIZCTEOSA-N
The InChIKey may allow easier web searches for Methyl undecenoyl leucinate, but it needs to be linked to the full InChI to get back to the original structure of the Methyl undecenoyl leucinate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Methyl undecenoyl leucinate
The Methyl undecenoyl leucinate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Methyl undecenoyl leucinate including the registry numbers are listed below, if available:
- L-Leucine, N-(1-oxo-10-undecen-1-yl)-, methyl ester
- D7PH6N3IEI
- Methyl undecenoyl leucinate
- 1246371-29-8
Methyl undecenoyl leucinate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Methyl undecenoyl leucinate formula? |
|---|
| C18H33NO3 |
| How many atoms and what elements are included in the Methyl undecenoyl leucinate molecule? |
| 55 atom(s) - 33 Hydrogen atom(s), 18 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Methyl undecenoyl leucinate structure? |
| 54 bond(s) - 21 non-H bond(s), 3 multiple bond(s), 14 rotatable bond(s), 3 double bond(s), 1 ester(s) (aliphatic), and 1 secondary amide(s) (aliphatic) |
| What’s the Methyl undecenoyl leucinate’s molar mass? |
| 311.45952 g/mol |
| What’s the SMILES structure of Methyl undecenoyl leucinate? |
| COC(=O)C(CC(C)C)NC(=O)CCCCCCCCC=C |
| What’s the InChI code of Methyl undecenoyl leucinate? |
| InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1 |
| What’s the InChIKey format of Methyl undecenoyl leucinate? |
| ICMAWHHKHYZNDA-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).