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2,6-Dimethyl-2,4,6-octatriene

PubChem CID: 5368821

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Compound Synonyms Alloocimene, 2,6-Dimethyl-2,4,6-octatriene, 673-84-7, ALLO-OCIMENE, 3016-19-1, (4E,6E)-2,6-dimethylocta-2,4,6-triene, (4E,6E)-Alloocimene, trans,trans-Alloocimene, (4E,6E)-Allocimene, (E,E)-2,6-Dimethyl-2,4,6-octatriene, 2,4,6-Octatriene, 2,6-dimethyl-, (4E,6E)-, 2,4,6-Octatriene, 2,6-dimethyl-, 2,4,6-Octatriene, 2,6-dimethyl-, (E,E)-, trans-Alloocimene, Alloocimene, (4E,6E)-, 6TF53L340E, 2,6-Dimethyl-2,4E,6E-octatriene, (E,E)-2,6-Dimethylocta-2,4,6-triene, DTXCID50196508, Allocymene, OCIMENE, ALLO, CAS-673-84-7, EINECS 211-614-5, EINECS 221-153-1, DTXSID4027288, NSC 406263, UNII-6TF53L340E, AI3-00737, Alloocimene I, NSC406263, ocimene (allo-), Z-Neo-allo-ocimene, (4E,6Z)-2,6-Dimethyl-2,4,6-octatriene, (4E,6Z)-2,6-dimethylocta-2,4,6-triene, (E,E)-allo-ocimene, ALLOOCIMENE A, trans,trans-allo-ocimene, UNII-J9D0BS5BZN, (4E,6E)-allo-ocimene, J9D0BS5BZN, (E,E)-ALLOOCIMENE, OCIMENE, A110, 4-trans-6-trans-alloocimene, CHEMBL2268552, CHEBI:90064, DTXSID00883936, CHEBI:141222, Tox21_202278, Tox21_303244, BBL027750, LMFA11000042, STL146333, AKOS005720971, AKOS040744565, FD34369, NSC-406263, NCGC00249203-01, NCGC00257015-01, NCGC00259827-01, VS-08587, 2,6-Dimethyl-octa-2,4,6-triene, trans, 2,6-Octatriene, 2,6-dimethyl- (VAN8C, 2,6-dimethyl-octa-2,4trans,6trans-triene, 2,4,6-Octatriene, 2,6-dimethyl- (VAN), D1277, NS00013050, 2,6-Dimethyl-2,4,6-octatriene, mixture of isomers, Q15628365, 2,6-Dimethyl-2,4,6-octatriene, technical grade, 80%
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Acyclic monoterpenoids, Hydrocarbons
Deep Smiles C/C=C/C=C/C=CC)C)))))C
Heavy Atom Count 10.0
Classyfire Class Prenol lipids
Description Alloocimene i, also known as alloocimene, (e,z)-isomer, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, alloocimene i is considered to be a hydrocarbon lipid molecule. Alloocimene i can be found in wild celery, which makes alloocimene i a potential biomarker for the consumption of this food product.
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 164.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q16236, P04792, Q03181, P05412
Iupac Name (4E,6E)-2,6-dimethylocta-2,4,6-triene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.2
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H16
Prediction Swissadme 0.0
Inchi Key GQVMHMFBVWSSPF-SOYUKNQTSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs -2.951
Rotatable Bond Count 2.0
Logd 3.012
Synonyms (4e,6z)-allo-ocimene, (e, e)-allo-ocimene, allo ocimene, allo-ocimene, allo-ocimene 2, allo-ocimene', allo-ocimene*, alloocimene, ocimene (allo), ocimene <allo->, ocimene<allo->
Esol Class Soluble
Functional Groups C/C=C(C)/C=C/C=C(C)C
Compound Name 2,6-Dimethyl-2,4,6-octatriene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 136.125
Formal Charge 0.0
Monoisotopic Mass 136.125
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 136.23
Gi Absorption False
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 -3.1986756
Inchi InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
Smiles C/C=C(\C)/C=C/C=C(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Acyclic monoterpenoids
Np Classifier Superclass Fatty acyls, Monoterpenoids

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  • 6. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1060176
  • 9. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Gmelinii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.987927
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  • 23. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
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  • 27. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4&lt;235::aid-ffj733&gt;3.0.co;2-t
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  • 36. Outgoing r'ship FOUND_IN to/from Cymbopogon Flexuosus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701160
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  • 46. Outgoing r'ship FOUND_IN to/from Garcinia Huillensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1420
  • 47. Outgoing r'ship FOUND_IN to/from Geranium Robertianum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070410
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  • 87. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 88. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060406
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  • 91. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643568
  • 92. Outgoing r'ship FOUND_IN to/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1720
  • 93. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643713
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  • 95. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1261
  • 96. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700369
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  • 98. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1639552
  • 99. Outgoing r'ship FOUND_IN to/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699382
  • 100. Outgoing r'ship FOUND_IN to/from Spilanthes Acmella (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698310
  • 101. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643347
  • 102. Outgoing r'ship FOUND_IN to/from Syringa Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 103. Outgoing r'ship FOUND_IN to/from Syzygium Nervosum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699366
  • 104. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958
  • 105. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643368
  • 106. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699067
  • 107. Outgoing r'ship FOUND_IN to/from Xylopia Aethiopica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4&lt;245::aid-ffj583&gt;3.0.co;2-k
  • 108. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 109. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 110. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 111. Outgoing r'ship FOUND_IN to/from Zingiber Montanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060214
  • 112. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 113. Outgoing r'ship FOUND_IN to/from Ziziphora Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643774
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