Formula 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 |
Chemical Formula Description
The Methyl undecenoyl leucinate molecule contains a total of 55 atom(s). There are 33 Hydrogen atom(s), 18 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s). A chemical formula of Methyl undecenoyl leucinate can therefore be written as:
C18H33NO3
The chemical formula of Methyl undecenoyl leucinate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Methyl undecenoyl leucinate Molecule
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Structure Data File (SDF/MOL File) of Methyl undecenoyl leucinate
The structure data file (SDF/MOL File) of Methyl undecenoyl leucinate is available for download in the SDF page of Methyl undecenoyl leucinate providing the information about the atoms, bonds, connectivity and coordinates of Methyl undecenoyl leucinate, which is not completely available in the chemical formula representation. The Methyl undecenoyl leucinate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Methyl undecenoyl leucinate
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 in the chemical formula of Methyl undecenoyl leucinate 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Methyl undecenoyl leucinate.
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InChI (IUPAC International Chemical Identifier) information of Methyl undecenoyl leucinate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Methyl undecenoyl leucinate including the registry numbers is given 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 chemical formula of Methyl undecenoyl leucinate? |
|---|
| C18H33NO3 |
| How many atoms and what are they in the Methyl undecenoyl leucinate structure? |
| 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 are they 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 molecular weight of Methyl undecenoyl leucinate? |
| 311.45952 g/mol |
| What’s the SMILES string of Methyl undecenoyl leucinate? |
| COC(=O)C(CC(C)C)NC(=O)CCCCCCCCC=C |
| What’s the InChI 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 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).