Package name: 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol

Package ID: 997
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:16
Modified at 2016-09-03 23:06:16

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:16 | Modified at 2016-09-03 23:06:16 | [download zip]
Type Description Hash (SHA1)
Topology C8E.itp 0aa2cee8e5ea625e495ab697c7bec34c13a950f6
Structure C8E.pdb 554839ad632717d2b2af15a812c04521127d71dc

Compound details
Ligand code C8E
Molecule identifier FBF5BD4E0421379A
Displayed name 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol
Formula C16H34O5
Molecular weight 306.44
Charge 0
Number of atoms 55
SMILES C(O)COCCOCCOCCOCCCCCCCC
PubChem CID 5414
CAS RN 19327-39-0
Other names 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol • 19327-39-0 • OTE • Detergent Screening Solution 12/Fluka kit no 66317 • Octyl tetraethylene glycol ether • Octyltetraglycol • T3394_SIGMA • Tetraethylene glycol monooctyl ether • CHEBI:41323 • 13172_FLUKA • 3,6,9,12-tetraoxaicosan-1-ol • Tetraethyleneglycol monooctyl ether 1 mM solution • Tetraethyleneglycol monooctyl ether solution • 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL • Tetraethylene glycol monoctyl ether • 3,6,9,12-Tetraoxaeicosan-1-ol • C8E4 • (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE • C8E

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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