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(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

PubChem CID: 44575220

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Compound Synonyms CHEMBL445872
Topological Polar Surface Area 18.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Isotope Atom Count 0.0
Molecular Complexity 444.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
Prediction Hob 1.0
Xlogp 2.5
Molecular Formula C13H12O2
Prediction Swissadme 0.0
Inchi Key WTRXKCNFPMTAJV-BWODNOAJSA-N
Fcsp3 0.3846153846153846
Logs -5.976
Rotatable Bond Count 1.0
Logd 4.222
Compound Name (2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
Prediction Hob Swissadme 0.0
Exact Mass 200.084
Formal Charge 0.0
Monoisotopic Mass 200.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 200.23
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -2.6627693999999993
Inchi InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+/t13-/m1/s1
Smiles CC#CC#C/C=C/1\C=C[C@]2(O1)CCCO2
Nring 11.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Decorticans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Euryops Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Polygonum Mite (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Trichomanes Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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