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1-Dodecyne

PubChem CID: 69821

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Compound Synonyms 1-Dodecyne, 765-03-7, dodec-1-yne, Dodecyne, 1-C12H22, EINECS 212-134-9, MFCD00008960, DTXSID4061094, 1-Dodecyne, 98%, Decylacetylene, 1dodecyne, 1 -dodecyne, dodec-1-yn, VFQ6MTZ92V, DTXCID9047885, AKOS015836222, AS-46788, SY049655, DB-056072, CS-0180906, D0997, NS00037799, F10501
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Hydrocarbons
Deep Smiles CCCCCCCCCCC#C
Heavy Atom Count 12.0
Isotope Atom Count 0.0
Molecular Complexity 115.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name dodec-1-yne
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Acetylides
Xlogp 5.7
Gsk 4 400 Rule False
Molecular Formula C12H22
Prediction Swissadme 0.0
Inchi Key ZVDBUOGYYYNMQI-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8333333333333334
Logs -5.438
Rotatable Bond Count 8.0
Logd 4.022
Synonyms 1-dodecyne
Esol Class Soluble
Functional Groups C#CC
Compound Name 1-Dodecyne
Prediction Hob Swissadme 0.0
Exact Mass 166.172
Formal Charge 0.0
Monoisotopic Mass 166.172
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 166.3
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.9152095999999994
Inchi InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3
Smiles CCCCCCCCCCC#C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Cordata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aleurites Cordata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Alnus Cordata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aralia Cordata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385
  • 7. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Circaea Cordata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Drymaria Cordata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Cordata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ginseng (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Macleaya Cordata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Orymaria Cordata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Panax Pseudoginseng (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Panax Sikkimensis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Panax Spinosus (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Panax Stipuleanatus (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748
  • 30. Outgoing r'ship FOUND_IN to/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748
  • 31. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Sida Cordata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Swertia Cordata (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Trichosanthes Cordata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
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