(+)-Myrtenal | C10H14O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E781
FormulaC10H14O
IUPAC InChI Key
KMRMUZKLFIEVAO-RKDXNWHRSA-N
IUPAC InChI
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1
IUPAC Name
(1R,5S)-7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde
Common Name(+)-Myrtenal
Canonical SMILES (Daylight)
O=CC1=CC[C@@H]2C[C@H]1C2(C)C
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID94427
ChemSpider ID1013321
ChEMBL ID 3109300
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 Time6:34:30 (hh:mm:ss)

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