(6E,10E,12E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,12,14,18,22-tetracosaheptaene | C30H48 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HFTA
FormulaC30H48
IUPAC InChI Key
NXJJBCPAGHGVJC-MAYJZIKRSA-N
IUPAC InChI
InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9+,27-17+,28-18+,29-23+,30-24+
IUPAC Name
(6E,10E,12Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene
Common Name(6E,10E,12E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,12,14,18,22-tetracosaheptaene
Canonical SMILES (Daylight)
C/C(=C\C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID275659
ChemSpider ID4526828
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Data

Current Processing StateCompleted
Total Processing Time0:06:15 (hh:mm:ss)

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