SDF/Mol File of Di-PPG-2 myreth-10 adipate (C44H86O8)
Identification of Di-PPG-2 myreth-10 adipate Chemical Compound
| Chemical Formula | C44H86O8 |
|---|---|
| Molecular Weight | 743.14884 g/mol |
| IUPAC Name | 1,6-bis({2-[2-(tetradecyloxy)propoxy]ethyl}) hexanedioate |
| SMILES String | CCCCCCCCCCCCCCOC(C)COCCOC(=O)CCCCC(=O)OCCOCC(C)OCCCCCCCCCCCCCC |
| InChI | InChI=1S/C44H86O8/c1-5-7-9-11-13-15-17-19-21-23-25-29-33-49-41(3)39-47-35-37-51-43(45)31-27-28-32-44(46)52-38-36-48-40-42(4)50-34-30-26-24-22-20-18-16-14-12-10-8-6-2/h41-42H,5-40H2,1-4H3 |
| InChIKey | CMTCGMZAWBVEGZ-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Di-PPG-2 myreth-10 adipate 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 Di-PPG-2 myreth-10 adipate 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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- 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 Di-PPG-2 myreth-10 adipate Molecule
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Chemical structure of Di-PPG-2 myreth-10 adipate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Di-PPG-2 myreth-10 adipate is available in chemical structure page of Di-PPG-2 myreth-10 adipate, 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 Di-PPG-2 myreth-10 adipate
The molecular weight of Di-PPG-2 myreth-10 adipate is available in molecular weight page of Di-PPG-2 myreth-10 adipate, 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 Di-PPG-2 myreth-10 adipate
The chemical formula of Di-PPG-2 myreth-10 adipate is given in chemical formula page of Di-PPG-2 myreth-10 adipate, 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 Di-PPG-2 myreth-10 adipate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Di-PPG-2 myreth-10 adipate is:
InChI=1S/C44H86O8/c1-5-7-9-11-13-15-17-19-21-23-25-29-33-49-41(3)39-47-35-37-51-43(45)31-27-28-32-44(46)52-38-36-48-40-42(4)50-34-30-26-24-22-20-18-16-14-12-10-8-6-2/h41-42H,5-40H2,1-4H3
It can provide a standard way to encode the molecular information of Di-PPG-2 myreth-10 adipate 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 Di-PPG-2 myreth-10 adipate is:
InChIKey=CMTCGMZAWBVEGZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Di-PPG-2 myreth-10 adipate, but it needs to be linked to the full InChI to get back to the original structure of the Di-PPG-2 myreth-10 adipate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Di-PPG-2 myreth-10 adipate
The Di-PPG-2 myreth-10 adipate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Di-PPG-2 myreth-10 adipate including the registry numbers are listed below, if available:
- Oxirane, methyl-, polymer with oxirane, hexanedioate (2:1), ditetradecyl ether
- 397247-05-1
- Oxirane, 2-methyl-, polymer with oxirane, hexanedioate (2:1), ditetradecyl ether
- Di-PPG-2 myreth-10 adipate
Di-PPG-2 myreth-10 adipate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Di-PPG-2 myreth-10 adipate formula? |
|---|
| C44H86O8 |
| How many atoms and what elements are included in the Di-PPG-2 myreth-10 adipate molecule? |
| 138 atom(s) - 86 Hydrogen atom(s), 44 Carbon atom(s), and 8 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Di-PPG-2 myreth-10 adipate structure? |
| 137 bond(s) - 51 non-H bond(s), 2 multiple bond(s), 45 rotatable bond(s), 2 double bond(s), 2 ester(s) (aliphatic), and 4 ether(s) (aliphatic) |
| What’s the Di-PPG-2 myreth-10 adipate’s molar mass? |
| 743.14884 g/mol |
| What’s the SMILES structure of Di-PPG-2 myreth-10 adipate? |
| CCCCCCCCCCCCCCOC(C)COCCOC(=O)CCCCC(=O)OCCOCC(C)OCCCCCCCCCCCCCC |
| What’s the InChI code of Di-PPG-2 myreth-10 adipate? |
| InChI=1S/C44H86O8/c1-5-7-9-11-13-15-17-19-21-23-25-29-33-49-41(3)39-47-35-37-51-43(45)31-27-28-32-44(46)52-38-36-48-40-42(4)50-34-30-26-24-22-20-18-16-14-12-10-8-6-2/h41-42H,5-40H2,1-4H3 |
| What’s the InChIKey format of Di-PPG-2 myreth-10 adipate? |
| CMTCGMZAWBVEGZ-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).