Package name: 3,3-dimethylbutan-2-one

Package ID: 2919
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:54
Modified at 2016-09-03 23:10:54

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

Created at 2016-09-03 23:10:54 | Modified at 2016-09-03 23:10:54 | [download zip]
Type Description Hash (SHA1)
Topology V79-3,3-dimethylbutanone.itp e1f1e8613b1c1757a1eef2bb57fbdec7e5fddca4
Structure V79-3,3-dimethylbutanone.pdb 76e902e8fb07b94f019ab204b539133195dd7b62

Compound details
Ligand code UNL
Molecule identifier 51495979D25BC464
Displayed name 3,3-dimethylbutan-2-one
Canonical IUPAC name 3,3-dimethylbutan-2-one
Formula C6H12O
Molecular weight 100.16
Charge 0
Number of atoms 19
SMILES C(=O)(C(C)(C)C)C
PubChem CID 6416
CAS RN 75-97-8
Other names 3,3-dimethylbutan-2-one • Pinacolone • 75-97-8 • 1,1,1-Trimethylacetone • 2,2-Dimethyl-3-butanone • 2,2-Dimethylbutanone • 2-Butanone, 3,3-dimethyl- • 3,3-Dimethyl-2-butanone • 3,3-Dimethylbutanone • Ketone, tert-butyl methyl • Methyl tert-butyl ketone • NSC935 • Pinacolin • Pinacoline • WLN: 1X1&1&V1 • tert-Butyl methyl ketone • InChI=1/C6H12O/c1-5(7)6(2,3)4/h1-4H • ST5214571 • ZINC01587715 • 80570_FLUKA • alpha,alpha,alpha-Trimethylacetone • 4-01-00-03310 (Beilstein Handbook Reference) • AI3-03075 • BRN 1209331 • EINECS 200-920-4 • HSDB 5210 • Ketone, t-butyl methyl • Methyl t-butyl ketone • Methyltert-butyl ketone • NSC 935 • Pinakolin • Pinakolin [German] • t-Butyl methyl ketone • P45605_ALDRICH • AIDS-017584 • AIDS017584 • 3,3-Dimethylbutan-2-one, Methyl t-butyl ketone, Pinacolin, Pinacolone, tert-Butyl methyl ketone • c1100

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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