2-[2-(Hexyloxy)ethoxy]ethanol | C10H22O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AQCV
FormulaC10H22O3
IUPAC InChI Key
GZMAAYIALGURDQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3
IUPAC Name
2-(2-hexoxyethoxy)ethanol
Common Name2-[2-(Hexyloxy)ethoxy]ethanol
Canonical SMILES (Daylight)
CCCCCCOCCOCCO
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341222
ChemSpider ID7907
ChEMBL ID 2131110
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time12:08:00 (hh:mm:ss)

Other conformers for this molecule (1-3 of 3)

Compare All Topologies (4)RMSD Matrix (4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
341221 C10H22O3 2-(2-hexoxyethoxy)et ... 35 0 ATB 0.000 Compare with
39143 C10H22O3 2-(2-hexoxyethoxy)et ... 35 0 ATB 8.703 Compare with
341223 C10H22O3 2-(2-hexoxyethoxy)et ... 35 0 ATB 0.000 Compare with
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Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
341221 C10H22O3 2-(2-hexoxyethoxy)et ... 35 0 ATB
39143 C10H22O3 2-(2-hexoxyethoxy)et ... 35 0 ATB
341223 C10H22O3 2-(2-hexoxyethoxy)et ... 35 0 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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