SDF/Mol File of Diethyl hexadecylmalonate (C23H44O4)
Identification of Diethyl hexadecylmalonate Chemical Compound
| Chemical Formula | C23H44O4 |
|---|---|
| Molecular Weight | 384.59306 g/mol |
| IUPAC Name | 1,3-diethyl 2-hexadecylpropanedioate |
| SMILES String | CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC |
| InChI | InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)26-5-2)23(25)27-6-3/h21H,4-20H2,1-3H3 |
| InChIKey | LPEPQDSUFATBAM-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Diethyl hexadecylmalonate 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 Diethyl hexadecylmalonate 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Diethyl hexadecylmalonate Molecule
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Chemical structure of Diethyl hexadecylmalonate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Diethyl hexadecylmalonate is available in chemical structure page of Diethyl hexadecylmalonate, 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 Diethyl hexadecylmalonate
The molecular weight of Diethyl hexadecylmalonate is available in molecular weight page of Diethyl hexadecylmalonate, 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 Diethyl hexadecylmalonate
The chemical formula of Diethyl hexadecylmalonate is given in chemical formula page of Diethyl hexadecylmalonate, 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 Diethyl hexadecylmalonate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Diethyl hexadecylmalonate is:
InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)26-5-2)23(25)27-6-3/h21H,4-20H2,1-3H3
It can provide a standard way to encode the molecular information of Diethyl hexadecylmalonate 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 Diethyl hexadecylmalonate is:
InChIKey=LPEPQDSUFATBAM-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Diethyl hexadecylmalonate, but it needs to be linked to the full InChI to get back to the original structure of the Diethyl hexadecylmalonate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Diethyl hexadecylmalonate
The Diethyl hexadecylmalonate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Diethyl hexadecylmalonate including the registry numbers are listed below, if available:
- AR-1I4702
- C-21413
- Hexadecyl-malonic acid, diethyl ester
- 2-Hexadecylmalonic acid diethyl ester
- MFCD00015162
- Hexadecylmalonic acid diethyl ester
- DIETHYLN-HEXADECYLMALONATE
- F45CUU13IA
- Diethyl cetylmalonate
- diethyl 2-hexadecylpropanedioate
- Diethyl 2-hexadecylmalonate
- Diethyl n-hexadecylmalonate
- 41433-81-2
- Diethyl hexadecylmalonate
Diethyl hexadecylmalonate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Diethyl hexadecylmalonate formula? |
|---|
| C23H44O4 |
| How many atoms and what elements are included in the Diethyl hexadecylmalonate molecule? |
| 71 atom(s) - 44 Hydrogen atom(s), 23 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Diethyl hexadecylmalonate structure? |
| 70 bond(s) - 26 non-H bond(s), 2 multiple bond(s), 21 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic) |
| What’s the Diethyl hexadecylmalonate’s molar mass? |
| 384.59306 g/mol |
| What’s the SMILES structure of Diethyl hexadecylmalonate? |
| CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC |
| What’s the InChI code of Diethyl hexadecylmalonate? |
| InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)26-5-2)23(25)27-6-3/h21H,4-20H2,1-3H3 |
| What’s the InChIKey format of Diethyl hexadecylmalonate? |
| LPEPQDSUFATBAM-UHFFFAOYSA-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).