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Citronellic acid

PubChem CID: 10402

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Compound Synonyms Citronellic acid, 502-47-6, 3,7-dimethyloct-6-enoic acid, 3,7-Dimethyl-6-octenoic acid, Rhodinolic acid, Rhodinic Acid, 6-OCTENOIC ACID, 3,7-DIMETHYL-, FEMA No. 3142, Citronellate, EINECS 207-939-7, BRN 1722960, 57030-77-0, DTXSID1047106, CHEBI:80507, 1JJT408R87, MFCD00002728, CITRONELLIC ACID [FHFI], DTXCID9027106, 4-02-00-01610 (Beilstein Handbook Reference), Callitrol, UNII-1JJT408R87, (R)-3,7-dimethyl-6-octenoic acid, Citronellic acid, 98%, 3,7Dimethyl6octenoic acid, 6Octenoic acid, 3,7dimethyl, SCHEMBL193354, CITRONELLIC ACID [INCI], CHEMBL2288023, 3,7-dimethyl-oct-6-enoic acid, FEMA 3142, CITRONELLIC ACID, (+/-), 3(rs),7-dimethyl-6-octenoic acid, AAA50247, STR02820, Tox21_302694, BBL027400, CITRONELLIC ACID, (+/-)-, LMFA01020104, STK801994, AKOS015894379, NCGC00256732-01, CAS-502-47-6, SY267119, DB-045485, DB-065695, DB-318943, DB-325553, C1708, CS-0173714, NS00012108, 3,7-Dimethyl-6-octenoic acid, >=95%, FG, D89451, EN300-111384, 3,7-Dimethyl-6-octenoic acid, natural, 97%, FG, Q2182744, Z1255423445, 207-939-7
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Branched fatty acids
Deep Smiles CCCC=O)O)))CCC=CC)C
Heavy Atom Count 12.0
Classyfire Class Prenol lipids
Description Flavouring ingredient. Citronellic acid is found in many foods, some of which are peppermint, lemon balm, lemon grass, and cardamom.
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 167.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,7-dimethyloct-6-enoic acid
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.0
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H18O2
Prediction Swissadme 1.0
Inchi Key GJWSUKYXUMVMGX-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7
Rotatable Bond Count 5.0
State Solid
Synonyms 3,7-Dimethyl-6-octenoic acid, Callitrol, Citronellate, Citronellic acid, FEMA 3142, Rhodinic acid, Rhodinolic acid, 3,7-Dimethyl-6-octenoate, Rhodinate, Rhodinolate, citronellic acid, citronellic-acid
Esol Class Soluble
Functional Groups CC(=O)O, CC=C(C)C
Compound Name Citronellic acid
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 170.131
Formal Charge 0.0
Monoisotopic Mass 170.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 170.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.4681623999999998
Inchi InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
Smiles CC(CCC=C(C)C)CC(=O)O
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Acyclic monoterpenoids
Np Classifier Superclass Fatty Acids and Conjugates

  • 1. Outgoing r'ship FOUND_IN to/from Citrus Latipes (Plant) Rel Props:Reference:ISBN:9788185042145
  • 2. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Reference:ISBN:9788185042145
  • 6. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 7. Outgoing r'ship FOUND_IN to/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857
  • 8. Outgoing r'ship FOUND_IN to/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857
  • 9. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cymbopogon Distans (Plant) Rel Props:Reference:ISBN:9788185042084
  • 11. Outgoing r'ship FOUND_IN to/from Cymbopogon Nardus (Plant) Rel Props:Reference:ISBN:9788172362140
  • 12. Outgoing r'ship FOUND_IN to/from Cymbopogon Winterianus (Plant) Rel Props:Reference:ISBN:9788185042114
  • 13. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Albens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 15. Outgoing r'ship FOUND_IN to/from Eucalyptus Astringens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 16. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 17. Outgoing r'ship FOUND_IN to/from Eucalyptus Dealbata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 18. Outgoing r'ship FOUND_IN to/from Eucalyptus Exserta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 19. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 20. Outgoing r'ship FOUND_IN to/from Eucalyptus Melliodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 21. Outgoing r'ship FOUND_IN to/from Eucalyptus Moluccana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 22. Outgoing r'ship FOUND_IN to/from Eucalyptus Obliqua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207
  • 23. Outgoing r'ship FOUND_IN to/from Eucalyptus Polyanthemos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 24. Outgoing r'ship FOUND_IN to/from Eucalyptus Saligna (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 25. Outgoing r'ship FOUND_IN to/from Eucalyptus Sideroxylon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 26. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207
  • 27. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Reference:ISBN:9788172361792
  • 28. Outgoing r'ship FOUND_IN to/from Geranium Wallichianum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12696950
  • 29. Outgoing r'ship FOUND_IN to/from Inula Cappa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1090935
  • 30. Outgoing r'ship FOUND_IN to/from Leptospermum Petersonii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<342::aid-ffj924>3.0.co;2-v
  • 31. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Reference:ISBN:9770972795006
  • 32. Outgoing r'ship FOUND_IN to/from Melissa Axillaris (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461
  • 33. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Ocimum Americanum (Plant) Rel Props:Reference:ISBN:9788172361266
  • 35. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
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