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3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione

PubChem CID: 181910

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Compound Synonyms 3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-ENE-2,5-DIONE, Car-3-ene-2,5-dione, 6617-34-1, (+/-)-Car-3-ene-2,5-dione, 3,7,7-trimethylbicyclo(4.1.0)hept-3-ene-2,5-dione, Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-, Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-, Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-, Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-, (+-)-Car-3-ene-2,5-dione, Ref. SCIFINDER, 67670-71-7, 3-Carene-2,5-dione, CHEMBL2011542, SCHEMBL11023791, DTXSID90984648, BBRJZZUFDYMNIY-UHFFFAOYSA-N, CHEBI:228930
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 12.0
Isotope Atom Count 0.0
Molecular Complexity 310.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione
Prediction Hob 1.0
Xlogp 1.1
Molecular Formula C10H12O2
Prediction Swissadme 0.0
Inchi Key BBRJZZUFDYMNIY-UHFFFAOYSA-N
Fcsp3 0.6
Logs -1.833
Rotatable Bond Count 0.0
Logd 1.911
Compound Name 3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione
Prediction Hob Swissadme 0.0
Exact Mass 164.084
Formal Charge 0.0
Monoisotopic Mass 164.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 164.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -1.5510647999999998
Inchi InChI=1S/C10H12O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,7-8H,1-3H3
Smiles CC1=CC(=O)C2C(C1=O)C2(C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ardisia Sieboldii (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Asarum Canadense (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Asarum Canadensis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Asarum Caulescens (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Asarum Europaeum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Asarum Forbesii (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Asarum Heterotropoides (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Asarum Himalaicum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Asarum Maximum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Magnolia Sieboldii (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Malus Sieboldii (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Smilax Sieboldii (Plant) Rel Props:Reference:
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