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Octadecyl acetate

PubChem CID: 69968

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Compound Synonyms Octadecyl acetate, Stearyl acetate, 822-23-1, Acetic acid, octadecyl ester, 1-Octadecanol acetate, Acetic acid n-octadecyl ester, n-Octadecyl ethanoate, Octadecylacetate, Acetic acid stearyl ester, Octadecanol acetate, n-Octadecyl acetate, 1-Octadecyl acetate, UNII-A8005KSX95, STEARYLACETATE, A8005KSX95, NSC 5546, NSC-5546, EINECS 212-493-1, MFCD00043649, AEC STEARYL ACETATE, AI3-08310, DTXSID4047759, Acetic Acid Octadecyl Ester, Octadecyl acetic acid, Stearyl acetate, >=99%, SCHEMBL131668, STEARYL ACETATE [INCI], DTXCID3027742, NSC5546, CHEBI:179720, LMFA07010398, AKOS015839802, FS-4060, HY-W127605, A0675, CS-0185813, NS00014120, D88305, Q27273742, 1-Octadecanol Acetate, 1-Octadecyl Acetate, NSC 5546, Octadecyl Acetate, Stearyl Acetate, n-Octadecyl Acetate
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 CCCCCCCCCCCCCCCCCCOC=O)C
Heavy Atom Count 22.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 226.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name octadecyl acetate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.8
Gsk 4 400 Rule False
Molecular Formula C20H40O2
Prediction Swissadme 0.0
Inchi Key OIZXRZCQJDXPFO-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.95
Logs -6.925
Rotatable Bond Count 18.0
Logd 4.22
Synonyms octadecanol acetate, octadecyl acetate, stearyl acetate
Esol Class Poorly soluble
Functional Groups COC(C)=O
Compound Name Octadecyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 312.303
Formal Charge 0.0
Monoisotopic Mass 312.303
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 312.5
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 -6.1526356
Inchi InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
Smiles CCCCCCCCCCCCCCCCCCOC(=O)C
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 Abies Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1060176
  • 3. Outgoing r'ship FOUND_IN to/from Avicennia Alba (Plant) Rel Props:Reference:
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  • 14. Outgoing r'ship FOUND_IN to/from Eleutherococcus Giraldii (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Eleutherococcus Gracilistylus (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Eleutherococcus Trifoliatus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Euphorbia Helioscopia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1148
  • 22. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Michelia Champaca (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Michelia Compressa (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Michelia Lanuginosa (Plant) Rel Props:Reference:
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  • 31. Outgoing r'ship FOUND_IN to/from Michelia Rajaniana (Plant) Rel Props:Reference:
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  • 33. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Nymphaea Alba (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Pachira Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1571950
  • 36. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
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  • 42. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Zinnia Elegans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699552
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