C43H64O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MQIY
FormulaC43H64O14
IUPAC InChI Key
DOXBBOVOUUITPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C43H64O14/c1-35(2)41(44)56-33-29-52-25-21-48-17-15-46-19-23-50-27-31-54-39-11-7-37(8-12-39)43(5,6)38-9-13-40(14-10-38)55-32-28-51-24-20-47-16-18-49-22-26-53-30-34-57-42(45)36(3)4/h7-14H,1,3,15-34H2,2,4-6H3
IUPAC Name
2-[2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
Common Name
Canonical SMILES (Daylight)
O=C(C(=C)C)OCCOCCOCCOCCOCCOc1ccc(cc1)C(c1ccc(cc1)OCCOCCOCCOCCOCCOC(=O)C(=C)C)(C)C
Number of atoms121
Net Charge0
Forcefieldmultiple
Molecule ID351219
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:24:36 (hh:mm:ss)

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