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Neryl propionate

PubChem CID: 5365982

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Compound Synonyms Neryl propionate, 105-91-9, Neryl propanoate, Propionic acid, neryl ester, FEMA No. 2777, Neryl propionate (natural), [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate, cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate, UNII-FAS39QE02Z, 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, PROPIONATE, (Z)-, EINECS 203-345-7, FAS39QE02Z, Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester, 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (Z)-, 3,7-Dimethyl-2,6-octadienyl propanoate, (Z)-, 3,7-Dimethyl-2,6-octadienyl propionate, (Z)-, 3,7-Dimethyl-2,6-octadien-1-yl propanoate, cis-, 3,7-Dimethyl-2,6-octadien-1-yl propionate, cis-, NERYL PROPIONATE [FHFI], 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-propanoate, (2Z)-, FEMA 2777, DTXSID90883167, (2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate, (Z)-3,7-Dimethyl-2,6-octadienyl propanoate, (Z)-3,7-Dimethyl-2,6-octadienyl propionate, 3,7-Dimethyl-propanoate(Z)-2,6-Octadien-1-ol, 3,7-Dimethyl-propionate(Z)-2,6-Octadien-1-ol, cis-3,7-Dimethyl-2,6-octadien-1-yl propanoate, cis-3,7-Dimethyl-2,6-octadien-1-yl propionate, 3,7-Dimethyl-propanoate(2Z)-2,6-Octadien-1-ol, 3,7-Dimethyl-1-propanoate(2Z)-2,6-Octadien-1-ol, (Z)-3,7-DIMETHYL-2,6-OCTADIEN-1-OL PROPANOATE, 2,6-Octadien-1-ol,3,7-dimethyl-, 1-propanoate, (2Z)-, 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (2Z)-, ((2Z)-3,7-dimethylocta-2,6-dienyl) propanoate, Neryl propionic acid, Geranyl propionic acid, SCHEMBL1532465, CHEBI:174072, DTXCID001022724, LMFA07010976, AKOS015901976, (Z)-3,7-dimethylocta-2,6-dienyl propionate, (2Z)-3,7-Dimethyl-2,6-octadienyl propionate #, Q27277892, 203-345-7
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 Acyclic monoterpenoids, Wax monoesters
Deep Smiles CCC=O)OC/C=CCCC=CC)C)))))/C
Heavy Atom Count 15.0
Classyfire Class Fatty acyls
Description Found in citrus peel oils, kumquat peel oil, muscadine grape (Vitis rotundifolia), hop oil and cardamon (Ellettaria cardamomum). Flavouring agent
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 245.0
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)-3,7-dimethylocta-2,6-dienyl] propanoate
Nih Violation False
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.9
Superclass Lipids and lipid-like molecules
Is Pains False
Subclass Fatty alcohol esters
Gsk 4 400 Rule True
Molecular Formula C13H22O2
Prediction Swissadme 1.0
Inchi Key BYCHQEILESTMQU-XFXZXTDPSA-N
Silicos It Class Soluble
Fcsp3 0.6153846153846154
Logs -3.815
Rotatable Bond Count 7.0
Logd 3.636
Synonyms (Z)-3,7-Dimethyl-2,6-octadienyl propanoate, (Z)-3,7-Dimethyl-2,6-octadienyl propionate, 2,6-Octadien-1-o1, 3,7-dimethyl-, propanoate, (E)-, 3,7-Dimethyl-1-propanoate(2Z)-2,6-octadien-1-ol, 3,7-Dimethyl-propanoate(2Z)-2,6-octadien-1-ol, 3,7-Dimethyl-propanoate(Z)-2,6-octadien-1-ol, 3,7-Dimethyl-propionate(Z)-2,6-octadien-1-ol, cis-3,7-Dimethyl-2,6-octadien-1-yl propanoate, cis-3,7-Dimethyl-2,6-octadien-1-yl propionate, FEMA 2517, Geranyl n-propionate, Geranyl propanoate, Geranyl propionate, Geranyl-n-propanoate, Neryl n-propionate, trans-3,7-Dimethyl-2,6-Octadienyl propionate, Neryl propionic acid, cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate, FEMA 2777, Neryl propanoate, Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester, Propionic acid, neryl ester, Geranyl propionic acid, neryl propanoate, neryl propionate
Esol Class Soluble
Functional Groups C/C=C(C)C, CC=C(C)C, COC(C)=O
Compound Name Neryl propionate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 210.162
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 210.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 210.31
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.523265399999999
Inchi InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
Smiles CCC(=O)OC/C=C(/C)\CCC=C(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Fatty alcohol esters
Np Classifier Superclass Monoterpenoids, Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060403
  • 4. Outgoing r'ship FOUND_IN to/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254
  • 6. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1556745
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698789
  • 9. Outgoing r'ship FOUND_IN to/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 10. Outgoing r'ship FOUND_IN to/from Cyathocline Purpurea (Plant) Rel Props:Reference:ISBN:9788185042114
  • 11. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 12. Outgoing r'ship FOUND_IN to/from Cymbopogon Distans (Plant) Rel Props:Reference:ISBN:9788185042114
  • 13. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254
  • 14. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697796
  • 16. Outgoing r'ship FOUND_IN to/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254
  • 18. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 19. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 20. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 21. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 22. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 23. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1632228
  • 24. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
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