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2-Tridecanone

PubChem CID: 11622

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Compound Synonyms 2-TRIDECANONE, Tridecan-2-one, 593-08-8, Methyl undecyl ketone, Mathyl undecyl kepoje, 2-Tridecankje, Hendecyl methyl ketone, Tridecanone-2, Methyl n-undecyl ketone, FEMA No. 3388, 2-Tridecanone (natural), TRIDECANONE, EINECS 209-784-0, UNII-5Q35VHX26K, MFCD00008968, NSC 14763, 5Q35VHX26K, DTXSID4022070, CHEBI:77928, AI3-04238, NSC-14763, 2-TRIDECANONE [FCC], 2-TRIDECANONE [FHFI], DTXCID302070, FEMA 3388, 2Tridecanone (natural), 2-Tridecanone, 99%, HENDECYLMETHYLKETONE, n-BUTYL-n-OCTYL KETONE, SCHEMBL119126, CHEMBL480097, 2-Tridecanone, >=96%, FG, 2-Tridecanone, analytical standard, NSC14763, Tox21_301838, LMFA12000058, AKOS009158653, 2-Tridecanone, >=98%, natural, FG, CS-W010527, HY-W009811, NCGC00255260-01, CAS-593-08-8, PD158263, 2-Tridecanone, purum, >=97.0% (GC), DB-003333, NS00013250, T0415, D78019, A832256, Q27147536, 2TD
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 CCCCCCCCCCCC=O)C
Heavy Atom Count 14.0
Classyfire Class Organooxygen compounds
Description Isolated from plant oils, e.g. palm oil, coconut oiland is also found in American cranberry, rabbiteye, blueberry, raspberry, grapefruit, onion, ginger and cheeses. It is used as a flavouring essence.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 129.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., O75762, Q03181
Iupac Name tridecan-2-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 5.2
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule False
Molecular Formula C13H26O
Prediction Swissadme 0.0
Inchi Key CYIFVRUOHKNECG-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9230769230769232
Logs -4.81
Rotatable Bond Count 10.0
State Solid
Logd 4.041
Synonyms 2-Tridecankje, Ammonium palmitate, FEMA 3388, Hendecyl methyl ketone, Mathyl undecyl kepoje, Methyl n-undecyl ketone, Methyl undecyl ketone, NSC 14763, Tridecan-2-one, Tridecanone, Tridecanone-2, Methyl N-undecyl ketone, 2-Tridecanone, 2-tridecanone, 2-tridecanone*, tridecan-2-one
Substituent Name Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups CC(C)=O
Compound Name 2-Tridecanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 198.198
Formal Charge 0.0
Monoisotopic Mass 198.198
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 198.34
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 -3.6668699999999994
Inchi InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
Smiles CCCCCCCCCCCC(=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 Acmella Radicans (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1524
  • 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 Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Anisochilus Carnosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643332
  • 6. Outgoing r'ship FOUND_IN to/from Anoectochilus Roxburghii (Plant) Rel Props:Reference:https://doi.org/10.1016/j.indcrop.2014.06.009
  • 7. Outgoing r'ship FOUND_IN to/from Arbutus Unedo (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644105
  • 8. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383
  • 9. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248
  • 10. Outgoing r'ship FOUND_IN to/from Cassia Fistula (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699305
  • 11. Outgoing r'ship FOUND_IN to/from Chamaecyparis Lawsoniana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643771
  • 12. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050106
  • 13. Outgoing r'ship FOUND_IN to/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758
  • 14. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643638
  • 15. Outgoing r'ship FOUND_IN to/from Cymbopogon Schoenanthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699499
  • 16. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Reference:ISBN:9770972795006
  • 17. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 18. Outgoing r'ship FOUND_IN to/from Euphorbia Helioscopia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1148
  • 19. Outgoing r'ship FOUND_IN to/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231
  • 20. Outgoing r'ship FOUND_IN to/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699568
  • 21. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 22. Outgoing r'ship FOUND_IN to/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100310
  • 23. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 24. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700185
  • 29. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699624
  • 30. Outgoing r'ship FOUND_IN to/from Litsea Monopetala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700802
  • 31. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609
  • 32. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 34. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700111
  • 35. Outgoing r'ship FOUND_IN to/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071
  • 36. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9770972795006
  • 38. Outgoing r'ship FOUND_IN to/from Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699469
  • 39. Outgoing r'ship FOUND_IN to/from Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609
  • 40. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1119065
  • 41. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596
  • 42. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:ISBN:9788172363093
  • 43. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 44. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042114
  • 46. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644047
  • 47. Outgoing r'ship FOUND_IN to/from Sorbus Tianschanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Spilanthes Acmella (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698952
  • 49. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698383
  • 50. Outgoing r'ship FOUND_IN to/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084
  • 51. Outgoing r'ship FOUND_IN to/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700075
  • 52. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643348
  • 53. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 56. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ovalifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 57. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700364
  • 59. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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