SDF/Mol File of Ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate (C21H31NO3)
Identification of Ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate Chemical Compound
![2D chemical structure image of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate](http://static.molinstincts.com/compound_common/ethyl-8-oxo-8-2-pyrrolidinomethyl-phenyl-octanoate-2D-structure-CT1087370626.png)
| Chemical Formula | C21H31NO3 |
|---|---|
| Molecular Weight | 345.47574 g/mol |
| IUPAC Name | ethyl 8-oxo-8-[2-(pyrrolidin-1-ylmethyl)phenyl]octanoate |
| SMILES String | CCOC(=O)CCCCCCC(=O)c1ccccc1CN2CCCC2 |
| InChI | InChI=1S/C21H31NO3/c1-2-25-21(24)14-6-4-3-5-13-20(23)19-12-8-7-11-18(19)17-22-15-9-10-16-22/h7-8,11-12H,2-6,9-10,13-17H2,1H3 |
| InChIKey | CXXHADIHCLKMME-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate 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 ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate 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.
![3D chemical structure image of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate](http://static.molinstincts.com/compound_3d/ethyl-8-oxo-8-2-pyrrolidinomethyl-phenyl-octanoate-3D-structure-CT1087370626.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate Molecule
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Chemical structure of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate is available in chemical structure page of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate, 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 ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate
The molecular weight of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate is available in molecular weight page of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate, 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 ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate
The chemical formula of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate is given in chemical formula page of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate, 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 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate is:
InChI=1S/C21H31NO3/c1-2-25-21(24)14-6-4-3-5-13-20(23)19-12-8-7-11-18(19)17-22-15-9-10-16-22/h7-8,11-12H,2-6,9-10,13-17H2,1H3
It can provide a standard way to encode the molecular information of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate 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 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate is:
InChIKey=CXXHADIHCLKMME-UHFFFAOYSA-N
The InChIKey may allow easier web searches for ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate
The ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate including the registry numbers are listed below, if available:
- Ethyl 8-oxo-8-{2-[(pyrrolidin-1-yl)methyl]phenyl}octanoate
- MFCD03842572
- ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate
- 898775-39-8
Ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate formula? |
|---|
| C21H31NO3 |
| How many atoms and what elements are included in the ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate molecule? |
| 56 atom(s) - 31 Hydrogen atom(s), 21 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate structure? |
| 57 bond(s) - 26 non-H bond(s), 8 multiple bond(s), 12 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 ketone(s) (aromatic), 1 tertiary amine(s) (aliphatic), and 1 Pyrrolidine(s) |
| What’s the ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate’s molar mass? |
| 345.47574 g/mol |
| What’s the SMILES structure of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate? |
| CCOC(=O)CCCCCCC(=O)c1ccccc1CN2CCCC2 |
| What’s the InChI code of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate? |
| InChI=1S/C21H31NO3/c1-2-25-21(24)14-6-4-3-5-13-20(23)19-12-8-7-11-18(19)17-22-15-9-10-16-22/h7-8,11-12H,2-6,9-10,13-17H2,1H3 |
| What’s the InChIKey format of ethyl 8-oxo-8-[2-(pyrrolidinomethyl)phenyl]octanoate? |
| CXXHADIHCLKMME-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).