Molecular Weight of Ethyl (2S)-2-benzoyl-4-cyanobutanoate (C14H15NO3)
Identification of Ethyl (2S)-2-benzoyl-4-cyanobutanoate Chemical Compound
| Chemical Formula | C14H15NO3 |
|---|---|
| Molecular Weight | 245.2738 g/mol |
| IUPAC Name | ethyl (2S)-2-benzoyl-4-cyanobutanoate |
| SMILES String | CCOC(=O)C(CCC#N)C(=O)c1ccccc1 |
| InChI | InChI=1S/C14H15NO3/c1-2-18-14(17)12(9-6-10-15)13(16)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3/t12-/m0/s1 |
| InChIKey | BNHMUKSUHCFTQB-LBPRGKRZSA-N |
Molecular Weight Description
The ethyl (2S)-2-benzoyl-4-cyanobutanoate molecule consists of 15 Hydrogen atom(s), 14 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) - a total of 33 atom(s). The molecular weight of ethyl (2S)-2-benzoyl-4-cyanobutanoate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 245.2738 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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Additional Information for Identifying Ethyl (2S)-2-benzoyl-4-cyanobutanoate Molecule
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Structure Data File (SDF/MOL File) of ethyl (2S)-2-benzoyl-4-cyanobutanoate
The structure data file (SDF/MOL File) of ethyl (2S)-2-benzoyl-4-cyanobutanoate is available for download in the SDF page of ethyl (2S)-2-benzoyl-4-cyanobutanoate, which provides the information on atoms, bonds, connectivity and coordinates of ethyl (2S)-2-benzoyl-4-cyanobutanoate. The ethyl (2S)-2-benzoyl-4-cyanobutanoate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of ethyl (2S)-2-benzoyl-4-cyanobutanoate
The molecular structure image of ethyl (2S)-2-benzoyl-4-cyanobutanoate is available in chemical structure page of ethyl (2S)-2-benzoyl-4-cyanobutanoate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in ethyl (2S)-2-benzoyl-4-cyanobutanoate and the chemical bonds that hold the atoms together.
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Chemical formula of ethyl (2S)-2-benzoyl-4-cyanobutanoate
The molecular formula of ethyl (2S)-2-benzoyl-4-cyanobutanoate is given in chemical formula page of ethyl (2S)-2-benzoyl-4-cyanobutanoate, 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 ethyl (2S)-2-benzoyl-4-cyanobutanoate
In addition to the molecular weight information, the structural information of ethyl (2S)-2-benzoyl-4-cyanobutanoate in a textual expression is available via InChi. The full standard InChI of ethyl (2S)-2-benzoyl-4-cyanobutanoate is given below:
InChI=1S/C14H15NO3/c1-2-18-14(17)12(9-6-10-15)13(16)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3/t12-/m0/s1
It can provide a way to encode the molecular information of ethyl (2S)-2-benzoyl-4-cyanobutanoate 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 ethyl (2S)-2-benzoyl-4-cyanobutanoate is:
InChIKey=BNHMUKSUHCFTQB-LBPRGKRZSA-N
It may allow easier web searches for ethyl (2S)-2-benzoyl-4-cyanobutanoate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the ethyl (2S)-2-benzoyl-4-cyanobutanoate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl (2S)-2-benzoyl-4-cyanobutanoate
There may be different names of the ethyl (2S)-2-benzoyl-4-cyanobutanoate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
None available.
Ethyl (2S)-2-benzoyl-4-cyanobutanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of ethyl (2S)-2-benzoyl-4-cyanobutanoate? |
|---|
| C14H15NO3 |
| How many atoms and what are the elements in the ethyl (2S)-2-benzoyl-4-cyanobutanoate molecule? |
| 33 atom(s) - 15 Hydrogen atom(s), 14 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what types of bonds are in the ethyl (2S)-2-benzoyl-4-cyanobutanoate structure? |
| 33 bond(s) - 18 non-H bond(s), 9 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 ketone(s) (aromatic), and 1 nitrile(s) (aliphatic) |
| What’s the molar mass of ethyl (2S)-2-benzoyl-4-cyanobutanoate? |
| 245.2738 g/mol |
| What’s the SMILES format of ethyl (2S)-2-benzoyl-4-cyanobutanoate? |
| CCOC(=O)C(CCC#N)C(=O)c1ccccc1 |
| What’s the InChI format of ethyl (2S)-2-benzoyl-4-cyanobutanoate? |
| InChI=1S/C14H15NO3/c1-2-18-14(17)12(9-6-10-15)13(16)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3/t12-/m0/s1 |
| What’s the InChIKey string of ethyl (2S)-2-benzoyl-4-cyanobutanoate? |
| BNHMUKSUHCFTQB-LBPRGKRZSA-N |
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The contents of this page can freely be shared if cited as follows:
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).