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2-Dodecanone

PubChem CID: 22556

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Compound Synonyms 2-Dodecanone, Dodecan-2-one, 6175-49-1, Decyl methyl ketone, METHYL DECYL KETONE, Dodecanone-(2), MFCD00015064, UNII-P5CN8YSV3P, P5CN8YSV3P, EINECS 228-222-5, n-DECYL METHYL KETONE, AI3-28136, DTXSID4022236, CHEBI:89284, Dodecan2one, 2-Dodecanone, 95%, SCHEMBL103221, DTXCID902236, CHEMBL2228472, 2-Dodecanone, >=97.0% (GC), LMFA12000163, AKOS009158766, NCGC00166062-01, AS-14475, 2-Dodecanone, analytical reference material, CS-0314654, D1862, NS00022516, D89937, A833406, Q27161470
Ghose Rule True
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 CCCCCCCCCCC=O)C
Heavy Atom Count 13.0
Classyfire Class Organooxygen compounds
Description Constituent of essential oil of rue (Ruta graveolens)and is also in hop oil (Humulus lupulus) and tomato leaf oil. 2-Dodecanone is found in many foods, some of which are fats and oils, alcoholic beverages, garden tomato, and herbs and spices.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 118.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75762
Iupac Name dodecan-2-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 4.6
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule False
Molecular Formula C12H24O
Prediction Swissadme 0.0
Inchi Key LSKONYYRONEBKA-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9166666666666666
Logs -4.2
Rotatable Bond Count 9.0
State Liquid
Logd 3.877
Synonyms 12-(2,3-Dihydroxycyclopentyl)-2-dodecanone, 2,3-epoxypropyl Methanesulphonate, Decyl methyl ketone, Dodecan-2-one, Dodecanone-(2), Methyl decyl ketone, N-decyl methyl ketone, 2,3-Epoxypropyl methanesulphonate, N-Decyl methyl ketone, 2-dodecanone, dodecan-2-one
Esol Class Soluble
Functional Groups CC(C)=O
Compound Name 2-Dodecanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 184.183
Formal Charge 0.0
Monoisotopic Mass 184.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 184.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.305702599999999
Inchi InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
Smiles CCCCCCCCCCC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Ketones
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211
  • 2. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Anoectochilus Roxburghii (Plant) Rel Props:Reference:https://doi.org/10.1016/j.indcrop.2014.06.009
  • 5. Outgoing r'ship FOUND_IN to/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758
  • 6. Outgoing r'ship FOUND_IN to/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699568
  • 7. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100310
  • 10. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 11. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699624
  • 14. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776
  • 15. Outgoing r'ship FOUND_IN to/from Medicago Polymorpha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643593
  • 16. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644102
  • 19. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596
  • 20. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207
  • 21. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644047
  • 22. Outgoing r'ship FOUND_IN to/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084
  • 23. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1630015
  • 24. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 25. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ovalifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 26. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
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