Package name: 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

Package ID: 1765
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:01
Modified at 2016-09-03 23:08:01


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2016-09-03

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

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:01 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LJ1.itp 398b4aa1ee1c48809b5ec99b4e98ef53859ad8f7
Structure LJ1.pdb 01c44c5f4c193f52ecbbe2bb9d078fe0528c23f8

Compound details

Ligand code LJ1
Molecule identifier 1E2E71530F7F3989
Displayed name 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
Canonical IUPAC name 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
Formula C16H16O
Molecular weight 224.30
Charge 0
Number of atoms 33
PubChem CID 6365297
CAS RN 19566-72-4
Other names 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol • 2,6-dimethyl-4-[(E)-2-phenylvinyl]phenol • 19566-72-4 • 2,6-Dimethyl-4-(2-phenylethenyl)phenol


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (