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4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-

PubChem CID: 11777402

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Compound Synonyms 4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-, 681238-01-7, CHEMBL4640535, DTXSID50472410
Topological Polar Surface Area 29.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 410.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one
Prediction Hob 1.0
Xlogp 4.9
Molecular Formula C17H24O2
Prediction Swissadme 1.0
Inchi Key FLWGFJVPYVWJCO-DLBZAZTESA-N
Fcsp3 0.7058823529411765
Logs -5.764
Rotatable Bond Count 9.0
Logd 3.725
Compound Name 4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-
Prediction Hob Swissadme 1.0
Exact Mass 260.178
Formal Charge 0.0
Monoisotopic Mass 260.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 260.399
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.0007373999999984
Inchi InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h16-17H,3-7,10,13-14H2,1-2H3/t16-,17+/m0/s1
Smiles CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)CC
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Oplopanax Horridus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients
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