SDF/Mol File of Acid-PEG4-t-butyl ester (C16H30O8)
Identification of Acid-PEG4-t-butyl ester Chemical Compound
| Chemical Formula | C16H30O8 |
|---|---|
| Molecular Weight | 350.4046 g/mol |
| IUPAC Name | 16-(tert-butoxy)-16-oxo-4,7,10,13-tetraoxahexadecanoic acid |
| SMILES String | CC(C)(C)OC(=O)CCOCCOCCOCCOCCC(O)=O |
| InChI | InChI=1S/C16H30O8/c1-16(2,3)24-15(19)5-7-21-9-11-23-13-12-22-10-8-20-6-4-14(17)18/h4-13H2,1-3H3,(H,17,18) |
| InChIKey | LXMHKDZTUDTSCT-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Acid-PEG4-t-butyl ester 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 Acid-PEG4-t-butyl ester 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.
Search Another SDF·MOL File
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- Name: ethanol
- CAS #: 64-17-5
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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 Acid-PEG4-t-butyl ester Molecule
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Chemical structure of Acid-PEG4-t-butyl ester
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Acid-PEG4-t-butyl ester is available in chemical structure page of Acid-PEG4-t-butyl ester, 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 Acid-PEG4-t-butyl ester
The molecular weight of Acid-PEG4-t-butyl ester is available in molecular weight page of Acid-PEG4-t-butyl ester, 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 Acid-PEG4-t-butyl ester
The chemical formula of Acid-PEG4-t-butyl ester is given in chemical formula page of Acid-PEG4-t-butyl ester, 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 Acid-PEG4-t-butyl ester
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Acid-PEG4-t-butyl ester is:
InChI=1S/C16H30O8/c1-16(2,3)24-15(19)5-7-21-9-11-23-13-12-22-10-8-20-6-4-14(17)18/h4-13H2,1-3H3,(H,17,18)
It can provide a standard way to encode the molecular information of Acid-PEG4-t-butyl ester 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 Acid-PEG4-t-butyl ester is:
InChIKey=LXMHKDZTUDTSCT-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Acid-PEG4-t-butyl ester, but it needs to be linked to the full InChI to get back to the original structure of the Acid-PEG4-t-butyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Acid-PEG4-t-butyl ester
The Acid-PEG4-t-butyl ester compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Acid-PEG4-t-butyl ester including the registry numbers are listed below, if available:
- Acid-PEG4-t-butyl ester
Acid-PEG4-t-butyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the Acid-PEG4-t-butyl ester formula? |
|---|
| C16H30O8 |
| How many atoms and what elements are included in the Acid-PEG4-t-butyl ester molecule? |
| 54 atom(s) - 30 Hydrogen atom(s), 16 Carbon atom(s), and 8 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Acid-PEG4-t-butyl ester structure? |
| 53 bond(s) - 23 non-H bond(s), 2 multiple bond(s), 17 rotatable bond(s), 2 double bond(s), 1 carboxylic acid(s) (aliphatic), 1 ester(s) (aliphatic), 1 hydroxyl group(s), and 4 ether(s) (aliphatic) |
| What’s the Acid-PEG4-t-butyl ester’s molar mass? |
| 350.4046 g/mol |
| What’s the SMILES structure of Acid-PEG4-t-butyl ester? |
| CC(C)(C)OC(=O)CCOCCOCCOCCOCCC(O)=O |
| What’s the InChI code of Acid-PEG4-t-butyl ester? |
| InChI=1S/C16H30O8/c1-16(2,3)24-15(19)5-7-21-9-11-23-13-12-22-10-8-20-6-4-14(17)18/h4-13H2,1-3H3,(H,17,18) |
| What’s the InChIKey format of Acid-PEG4-t-butyl ester? |
| LXMHKDZTUDTSCT-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).