2-Dodecenal
PubChem CID: 5283361
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| Compound Synonyms | trans-2-Dodecenal, 20407-84-5, 2-DODECENAL, (E)-dodec-2-enal, 2-Dodecenal, (2E)-, trans-2-Dodecen-1-al, (E)-2-Dodecen-1-al, 2-Dodecenal, (E)-, (E)-Dodec-2-en-1-al, beta-Octyl acrolein, Dodecenal, Dodec-2-en-1-al, (E)-2-dodecenal, 2-Dodecen-1-al, 4826-62-4, (2E)-2-Dodecenal, FEMA No. 2402, dodec-2-enal, trans-Dodec-2-enal, (2E)-dodec-2-enal, DODECEN-(2)-OL-(1), 1D55O81P4E, 82107-89-9, 3-Nonylacrolein, 2-Dodecenal (natural), MFCD00014674, EINECS 225-402-5, NSC 22287, eryngial, UNII-1D55O81P4E, AI3-36266, NSC-22287, (2e)-dodecenal, 2(E)-Dodecenal, EINECS 243-797-2, 2-Dodecenal,(2E)-, 2-DODECENAL [FHFI], SCHEMBL29549, CHEMBL2228452, DTXSID2051847, FEMA 2402, CHEBI:133741, LMFA06000072, AKOS015902263, (E)-2-DODECEN-1-AL [FCC], HY-W111720, LS-14136, DB-246803, DB-321761, CS-0181250, D2068, NS00075803, trans-2-Dodecenal, >=95%, stabilized, FG, trans-2-Dodecenal, 10% in Triethyl citrate, D89988, Q27252265 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCC/C=C/C=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Cilantro is a delightful spice added to make tacos and guacamole delicious and enliven the taste and aroma of many Spanish/Mexican foods. However for some people cilantro tastes and smells like soap. A number of famous chefs abhor(ed) cilantro, including Julia Child, Ina Garten (aka Barefoot Contessa) and Top Chef Fabio Viviani. It turns out that the compound that gives Cilantro the pleasant citrus taste/smell is 2-dodecenal. If you have a mutation in an olafactory receptor, it can't distinguish between 2-dodecenal and 1-dodecenal. 1-dodecenal tastes and smells soapy. So for people who hate cilantro, 2-dodecenal looks and tastes like 1-dodecenal. [DW]. 2-Dodecenal is found in lemon. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-dodec-2-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSNZFFBDIMUILS-ZHACJKMWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 9.0 |
| State | Liquid |
| Synonyms | &beta, -octyl acrolein, Beta-octyl acrolein, FEMA 2402, (2E)-Dodecenal, (e)-2-Dodecen-1-al, (e)-Dodec-2-en-1-al, Eryngial, trans-2-Dodecenal, trans-Dodec-2-enal, beta-Octyl acrolein, 2-dodecanal, 2-dodecen-1-al, 2-dodecenal, 2-dodecenal*, 2e-dodecanal, 2e-dodecenal*, trans-2-dodecenal, trans-dodec-2-en- 1-al |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=O |
| Compound Name | 2-Dodecenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| 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 | -3.381403399999999 |
| Inchi | InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ |
| Smiles | CCCCCCCCC/C=C/C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445 - 4. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643917 - 7. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128 - 8. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 9. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 10. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1667 - 11. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463 - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492