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2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl ester

PubChem CID: 149044

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Compound Synonyms 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl ester
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 462.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name octadecyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Nih Violation True
Prediction Hob 0.0
Xlogp 10.7
Is Pains False
Molecular Formula C28H46O4
Prediction Swissadme 0.0
Inchi Key SESLBPIXVOYQJJ-UHFFFAOYSA-N
Fcsp3 0.6785714285714286
Rotatable Bond Count 21.0
Compound Name 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl ester
Prediction Hob Swissadme 0.0
Exact Mass 446.34
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 446.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 446.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -8.0842164
Inchi InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3
Smiles CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amentotaxus Argotaenia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Krervanh (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arachniodes Exilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cressa Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cytisus Caramanicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Embelia Barbeyana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Heliotropium Bovei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Neonotonia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Parkia Clappertoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pericopsis Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pinus Banksiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Polypodiodes Niponica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Verbascum Fruticulosum (Plant) Rel Props:Source_db:cmaup_ingredients
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