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2,4-Hexadienal

PubChem CID: 637564

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Compound Synonyms 2,4-HEXADIENAL, 142-83-6, Sorbaldehyde, Sorbic aldehyde, (E,E)-2,4-hexadienal, trans,trans-2,4-Hexadienal, (2E,4E)-hexa-2,4-dienal, 2,4-Hexadienal, (2E,4E)-, Hexa-2,4-dienal, 80466-34-8, 2,4-Hexadienal, (E,E)-, (2E,4E)-2,4-Hexadienal, 2-Propyleneacrolein, 3-Propyleneacrolein, FEMA No. 3429, 1,3-Pentadiene-1-carboxaldehyde, CCRIS 4030, 2,4-Hexadienal, trans,trans-, HSDB 7239, 2,4-(e-e)-hexadienal, EINECS 205-564-3, trans,trans-Hexa-2,4-dienal, BRN 1698401, CHEBI:82334, AI3-31142, 878K4I6N7T, MFCD00007004, 73506-81-7, Hexadienal, DTXSID2025391, 2,4-HEXADIENAL [HSDB], 4-01-00-03545 (Beilstein Handbook Reference), NSC-16184, NSC-68096, CCRIS 5124, (E,E)-2,4-Hexadien-1-al, TRANS,TRANS-2,4-HEXADIENAL [FHFI], NSC 16184, NSC 68096, 2,4-Hexadienal (89% trans,trans-, 11% cis,trans-), 2-Propylene acrolein, (2E,4E)-Hexadienal, 2,4-Hexadien-1-al, trans,trans-4-Hexadienal, (E,E)-hexa-2,4-dienal, UNII-878K4I6N7T, (E)-2,(E)-4-Hexadienal, 3Propyleneacrolein, trans,trans-2,4-Hexadien-1-al, e,e-2,4-hexadienal, trans-2,4-hexadienal, t,t-2,4-Hexadienal, (2E,4E) hexadienal, hexadienal (2e,4e-), trans,trans2,4Hexadienal, 2,4-(E,E)-Hexadienal, 2,4Hexadienal, (E,E), 1,3Pentadiene1carboxaldehyde, DTXCID205391, CHEMBL1576086, Hexa-2,4-dienal, (E,E)-, (2E,4E)-2,4-Hexadienal #, 1,3,-pentadiene-1-carboxaldehyde, n-Hex-2,4-dienal, trans,trans-, 2,4-Hexadien-1-al, (E,E)-, 2,4-Hexadienal, (trans, trans)-, trans,trans-2,4-Hexadienal, 95%, Tox21_200834, LMFA06000006, AKOS015915466, HY-W068035, trans,trans-2,4-Hexadienal, >=95%, NCGC00090786-01, NCGC00090786-02, NCGC00090786-03, NCGC00258388-01, CAS-142-83-6, 2,4-Hexadienal, predominantly trans,trans, DB-003137, CS-0067535, H0581, C19249, D90909, EN300-113666, trans,trans-2,4-Hexadienal, analytical standard, A807974, Q27155883, 617-079-8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty aldehydes
Deep Smiles C/C=C/C=C/C=O
Heavy Atom Count 7.0
Classyfire Class Organooxygen compounds
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 90.4
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00352, P10828, P37231, P11473, P19793, Q16236, P51449, P10275
Iupac Name (2E,4E)-hexa-2,4-dienal
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT94
Xlogp 1.2
Gsk 4 400 Rule True
Molecular Formula C6H8O
Prediction Swissadme 0.0
Inchi Key BATOPAZDIZEVQF-MQQKCMAXSA-N
Silicos It Class Soluble
Fcsp3 0.1666666666666666
Logs -1.034
Rotatable Bond Count 2.0
Logd 0.69
Synonyms (e,e)-2,4-hexadienal, 2,4-hexadienal
Esol Class Very soluble
Functional Groups C/C=C/C=C/C=O
Compound Name 2,4-Hexadienal
Prediction Hob Swissadme 0.0
Exact Mass 96.0575
Formal Charge 0.0
Monoisotopic Mass 96.0575
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 96.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -1.0536998
Inchi InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
Smiles C/C=C/C=C/C=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039
  • 2. Outgoing r'ship FOUND_IN to/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408
  • 3. Outgoing r'ship FOUND_IN to/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913
  • 5. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1606
  • 6. Outgoing r'ship FOUND_IN to/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1585
  • 7. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700146
  • 9. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.985734
  • 10. Outgoing r'ship FOUND_IN to/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554261
  • 12. Outgoing r'ship FOUND_IN to/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698754
  • 13. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231
  • 15. Outgoing r'ship FOUND_IN to/from Leonurus Cardiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699966
  • 16. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1763
  • 17. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135
  • 20. Outgoing r'ship FOUND_IN to/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363
  • 21. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699486
  • 22. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539
  • 23. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 24. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 25. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
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