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ethyl (9E,12E)-octadeca-9,12-dienoate

PubChem CID: 5365672

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Compound Synonyms 6114-21-2, 9,12-Octadecadienoic acid, ethyl ester, ethyl (9E,12E)-octadeca-9,12-dienoate, DTXSID8046820, DELTA 9-TRANS 12-TRANS OCTADECADIENOIC ACID ETHYL ESTER, Ethyl 9(E),12(E)-octadecadienoate, Ethyl linolelaidate, NCGC00181039-01, Ethyl 9,12-octadecadienoic acid (9E,12E), ethyl octadeca-9,12-dienoate, DTXCID50210157, Linolelaidic acid ethyl ester, CAS-6114-21-2, (9Z,12Z)-Ethyl octadeca-9,12-dienoate, Ethyl linolelaidateliquid, ETHYL ISOLINOLEATE, Ethyl-9,12-octadecadienoate, Ethyl octadec-9,12-dienoate, SCHEMBL2019416, FMMOOAYVCKXGMF-MVKOLZDDSA-N, Ethyl linolelaidate, ~99%, liquid, Tox21_112687, MFCD00069999, Tox21_112687_1, NCGC00181039-02, Ethyl (9E,12E)-9,12-octadecadienoate, PD165848, (9E,12E)-ethyl octadeca-9,12-dienoate, HY-166082, SBI-0654115.0001, SR-01000944929, SR-01000944929-1
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CCCCC/C=C/C/C=C/CCCCCCCC=O)OCC
Heavy Atom Count 22.0
Classyfire Class Fatty acyls
Classyfire Subclass Lineolic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 292.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name ethyl (9E,12E)-octadeca-9,12-dienoate
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.3
Gsk 4 400 Rule False
Molecular Formula C20H36O2
Prediction Swissadme 0.0
Inchi Key FMMOOAYVCKXGMF-MVKOLZDDSA-N
Silicos It Class Moderately soluble
Fcsp3 0.75
Logs -6.071
Rotatable Bond Count 16.0
Logd 4.927
Synonyms 9,12-octadecadienoic acid ethyl ester 2175, 9,12-octadecadienoic acid, ethyl ester, 9- 12-octadecenoic acid methyl ether, ethyl (z,z)-9,12-octadecadienoate
Esol Class Moderately soluble
Functional Groups C/C=C/C, COC(C)=O
Compound Name ethyl (9E,12E)-octadeca-9,12-dienoate
Prediction Hob Swissadme 0.0
Exact Mass 308.272
Formal Charge 0.0
Monoisotopic Mass 308.272
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 308.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -5.3209371999999995
Inchi InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+
Smiles CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 2.0
Egan Rule False
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15740059
  • 10. Outgoing r'ship FOUND_IN to/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Solanum Erianthum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644065
  • 20. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Tylophora Ovata (Plant) Rel Props:Source_db:npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700415
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