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Ethyl behenate

PubChem CID: 22199

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Compound Synonyms ETHYL DOCOSANOATE, 5908-87-2, Ethyl behenate, Behenic acid ethyl ester, docosanoic acid ethyl ester, Docosanoic acid, ethyl ester, ethyl docosenyl, P3XW559OLD, EINECS 227-616-4, DTXSID80207813, BEHENIC ACID ETHYL ESTER [MI], WE(2:0/22:0), Behenic Acid Ethyl Ester (>90%), UNII-P3XW559OLD, Ethyl docosanoate #, SCHEMBL25276, QSPL 172, DTXCID30130304, CHEBI:180074, FAA90887, LMFA07010476, AKOS022172024, HY-W556168, BP-29809, BS-48968, DB-053318, NS00034078, E78562, Q27286097, 227-616-4
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 CCCCCCCCCCCCCCCCCCCCCC=O)OCC
Heavy Atom Count 26.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 275.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name ethyl docosanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 11.1
Gsk 4 400 Rule False
Molecular Formula C24H48O2
Prediction Swissadme 0.0
Inchi Key JIZCYLOUIAIZHQ-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9583333333333334
Logs -7.264
Rotatable Bond Count 22.0
Logd 4.684
Synonyms ethyl docosanoate
Esol Class Poorly soluble
Functional Groups COC(C)=O
Compound Name Ethyl behenate
Prediction Hob Swissadme 0.0
Exact Mass 368.365
Formal Charge 0.0
Monoisotopic Mass 368.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 368.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.6855052000000015
Inchi InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3
Smiles CCCCCCCCCCCCCCCCCCCCCC(=O)OCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Cordata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aleurites Cordata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Alnus Cordata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aralia Cordata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Circaea Cordata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Drymaria Cordata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Eucalyptus Cordata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
  • 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 Macleaya Cordata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Melia Azadirachta (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Melia Composita (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Melia Dubia (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Melia Indica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Orymaria Cordata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Sida Cordata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 23. Outgoing r'ship FOUND_IN to/from Swertia Cordata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Trichosanthes Cordata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
  • 28. 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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