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

Package ID: 998
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 C10.itp e0619729feb85cb147de23ad42b5943039f3e146
Structure C10.pdb 244f58a55e9a9f42d7bd1ffb05aecdc4c70f696e

Compound details

Ligand code C10
Molecule identifier E043C9AD0F505226
Displayed name 2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Formula C22H46O7
Molecular weight 422.60
Charge 0
Number of atoms 75
SMILES C(O)COCCOCCOCCOCCOCCOCCCCCCCCCC
PubChem CID 165293
CAS RN
Other names 2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol • 5168-89-8 • 03269_FLUKA • Detergent Screening Solution 17/Fluka kit no 66317 • Hexaethyleneglycol monodecyl ether solution • Hexaethyleneglycol monodecyl ether 1 mM solution • HEXAETHYLENE GLYCOL MONODECYL ETHER • PEG-6 Decyl ether • C10 • 52043_FLUKA • C10E6 • Decylhexaglycol • 3,6,9,12,15,18-Hexaoxaoctacosan-1-ol • Deceth-6 • Hexaethylene glycol decyl ether • 2-(2-(2-(2-(2-(2-decyloxy-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethanol • Polyethylene glycol 300 decyl ether • Polyoxyethylene (6) decyl ether

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)