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(2Z,6E)-Farnesyl acetate

PubChem CID: 1551480

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Compound Synonyms (2Z,6E)-Farnesyl acetate, (Z,E)-farnesyl acetate, Farnesyl acetate, (2Z,6E)-, cis-2-trans-6-Farnesyl acetate, (Z)-Farnesyl acetate, 24D243N5BV, 40266-29-3, UNII-24D243N5BV, FEMA No. 4213, (2Z,6E)-, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-acetate, (2Z,6E)-, cis-trans-Farnesyl acetate, SCHEMBL806690, ZGIGZINMAOQWLX-DELZMPIMSA-N, ZGIGZINMAOQWLX-HDVIWIBHSA-N, Q27253842
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Farnesane sesquiterpenoids
Deep Smiles C/C=CCC/C=CCOC=O)C)))))/C)))))/CCC=CC)C
Heavy Atom Count 19.0
Classyfire Class Prenol lipids
Description Cis-trans-farnesyl acetate is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Cis-trans-farnesyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-trans-farnesyl acetate can be found in linden, which makes cis-trans-farnesyl acetate a potential biomarker for the consumption of this food product.
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 355.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.3
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C17H28O2
Prediction Swissadme 0.0
Inchi Key ZGIGZINMAOQWLX-HDVIWIBHSA-N
Silicos It Class Moderately soluble
Fcsp3 0.5882352941176471
Logs -4.612
Rotatable Bond Count 9.0
Logd 4.293
Synonyms (z,e)-farnesyl acetate, 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate, Cis,trans-farnesyl acetate, (2Z,6E)-Farnesyl acetic acid, cis-trans-Farnesyl acetic acid, (2,e)-farnesyl acetate, (2z,6e)-farnesyl acetate, (z,e)-2,6-farnesyl acetate, (z,e)-farnesyl acetate, (z,e)-farnesylacetate, (z,e)-farnesyle acetate, (ze,6e)-famesyl acetate, farnesyl acetate,(ez)-
Esol Class Soluble
Functional Groups C/C=C(/C)C, C/C=C(C)C, CC=C(C)C, COC(C)=O
Compound Name (2Z,6E)-Farnesyl acetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 264.209
Formal Charge 0.0
Monoisotopic Mass 264.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 264.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -4.6023358
Inchi InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-
Smiles CC(=CCC/C(=C/CC/C(=C\COC(=O)C)/C)/C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070203
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699027
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bixa Orellana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712065
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700146
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699646
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Clinopodium Bolivianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700204
  • 10. Outgoing r'ship FOUND_IN to/from Clinopodium Gilliesii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700204
  • 11. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699521
  • 12. Outgoing r'ship FOUND_IN to/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1512533
  • 13. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1220
  • 15. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1549
  • 16. Outgoing r'ship FOUND_IN to/from Leonurus Cardiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699169
  • 17. Outgoing r'ship FOUND_IN to/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701155
  • 19. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1773
  • 20. Outgoing r'ship FOUND_IN to/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1865
  • 21. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699607
  • 22. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699241
  • 23. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699919
  • 24. Outgoing r'ship FOUND_IN to/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448
  • 25. Outgoing r'ship FOUND_IN to/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596
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