Package name: 3,3-Dimethylbutan-1-ol

Package ID: 604
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:23
Modified at 2016-09-03 23:05:23

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 23:05:23 | Modified at 2016-09-03 23:05:23 | [download zip]
Type Description Hash (SHA1)
Topology 33D.itp 14e2b43f73bd30a1c49bfbca628d9793b144bb60
Structure 33D.pdb 6662ab66ea0ac6f6685e5a7361d9255306f58f16

Compound details

Ligand code 33D
Molecule identifier 6ED330755E1B4E4C
Displayed name 3,3-Dimethylbutan-1-ol
Canonical IUPAC name 3,3-dimethylbutan-1-ol
Formula C6H14O
Molecular weight 102.18
Charge 0
Number of atoms 21
SMILES C(O)CC(C)(C)C
PubChem CID 12233
CAS RN 624-95-3
Other names 3,3-Dimethylbutan-1-ol • 624-95-3 • 26401-20-7 • NSC 54158 • 39790_FLUKA • 183105_ALDRICH • tert-HEXYL ALCOHOL • tert-Hexanol (9CI) • 1-Butanol, 3,3-dimethyl- • 3,3-Dimethyl-1-butanol • NSC54158 • EINECS 210-872-6

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)