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3-Octen-2-one

PubChem CID: 5363229

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Compound Synonyms 3-OCTEN-2-ONE, 1669-44-9, (E)-Oct-3-en-2-one, trans-3-Octen-2-one, 18402-82-9, (3E)-3-Octen-2-one, (E)-3-Octen-2-one, FEMA No. 3416, 3-Octen-2-one, (3E)-, 3-Octen-2-one, (E)-, oct-3-en-2-one, 3E-octen-2-one, M26AH283XV, EINECS 216-793-3, 3-OCTEN-2-ONE [FHFI], DTXSID1061867, UNII-M26AH283XV, Oct3en2one, MFCD00015565, Methyl hexenyl ketone, E-3-Octen-2-one, 3-Oct-3-en-2-one, (3E)-oct-3-en-2-one, 3-Octen-2-one,(3E)-, (3E)-3-Octen-2-one #, CHEMBL4062155, DTXCID2035356, CHEBI:89712, FEMA 3416, ZCFOBLITZWHNNC-VOTSOKGWSA-, LMFA12000009, AKOS015841714, AS-76056, trans-3-Octen-2-one, analytical standard, CS-0199335, O0252, D91847, EN300-7613585, trans-3-Octen-2-one, >=98%, stabilized, FG, 3-Octen-2-one stabilized with 0.1% alpha tocopherol, Q27161905, InChI=1/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+, 216-793-3
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CCCC/C=C/C=O)C
Heavy Atom Count 9.0
Classyfire Class Organooxygen compounds
Description Vanilla volatile, mushroom flavour component of Boletus edulis (porcini)and is also present in asparagus, baked or French fried potato, raw lean fish, chicken fat, white wine, roasted filbert, coriander seed and rice. Flavouring ingredient. 3-Octen-2-one is found in many foods, some of which are nuts, potato, cereals and cereal products, and animal foods.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 103.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-oct-3-en-2-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.3
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C8H14O
Prediction Swissadme 0.0
Inchi Key ZCFOBLITZWHNNC-VOTSOKGWSA-N
Silicos It Class Soluble
Fcsp3 0.625
Logs -1.846
Rotatable Bond Count 4.0
Logd 2.038
Synonyms (3E)-3-Octen-2-one, (e)-3-Octen-2-one, 3-Octen-2-one, (E)-, FEMA 3416, trans-3-Octen-2-one, (e)-3-octen-2-one, 3-octen-2-one
Esol Class Very soluble
Functional Groups C/C=C/C(C)=O
Compound Name 3-Octen-2-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 126.104
Formal Charge 0.0
Monoisotopic Mass 126.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 126.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.8011338
Inchi InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
Smiles CCCC/C=C/C(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Enones
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833
  • 2. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958
  • 3. Outgoing r'ship FOUND_IN to/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
  • 4. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643338
  • 5. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 6. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699345
  • 7. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Panax Pseudoginseng (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Panax Sikkimensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Panax Spinosus (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Panax Stipuleanatus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 20. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267
  • 21. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
  • 22. Outgoing r'ship FOUND_IN to/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
  • 23. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
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