29-[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol | C34H62O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VSNP
FormulaC34H62O11
IUPAC InChI Key
IVKNZCBNXPYYKL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C34H62O11/c1-33(2,3)30-34(4,5)31-6-8-32(9-7-31)45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35/h6-9,35H,10-30H2,1-5H3
IUPAC Name
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Common Name29-[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
Number of atoms107
Net Charge0
Forcefieldmultiple
Molecule ID29424
ChemSpider ID400273
PDB hetId OXN
Visibility Public
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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) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time0:09:09 (hh:mm:ss)

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