C14H24O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9YMV
FormulaC14H24O3
IUPAC InChI Key
QSVQIPXQOCAWHP-UHTWSYAYSA-N
IUPAC InChI
InChI=1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m0/s1
IUPAC Name
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate
Common Name
Canonical SMILES (Daylight)
C[C@H]1CC[C@@H]([C@H](C1)OC(=O)CC(=O)C)C(C)C
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273246
ChEMBL ID 1984978
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:03:10 (hh:mm:ss)

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