Cyclohexylideneaceticacid | C8H11O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XPQZ
FormulaC8H11O2
IUPAC InChI Key
UKYISVNNIPKTNG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h6H,1-5H2,(H,9,10)
IUPAC Name
2-cyclohexylideneacetic acid
Common NameCyclohexylideneaceticacid
Canonical SMILES (Daylight)
OC(=O)C=C1CCCCC1
Number of atoms21
Net Charge-1
Forcefieldmultiple
Molecule ID82901
ChemSpider ID86847
ChEMBL ID 323822
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:45:06 (hh:mm:ss)

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