2-Undecenal
PubChem CID: 5283356
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| Compound Synonyms | trans-2-Undecenal, 2-UNDECENAL, 53448-07-0, (E)-Undec-2-enal, 2463-77-6, (E)-2-undecenal, (2E)-2-Undecenal, Undecenal, 2-Undecenal, (2E)-, trans-2-Undecen-1-al, 2-Undecen-1-al, 1337-83-3, 2-Undecenal, (E)-, trans-undec-2-enal, (2E)-undec-2-enal, Undec-2-enal, FNP3S9MG30, Aldehyde iso C-11, UNII-F851M0LYFD, UNII-FNP3S9MG30, UNII-090E982ABR, FEMA No. 3423, FEMA 3423, 2-UNDECENAL (HIGH TRANS), (2e)-undecenal, undecenal (2e-), 2(E)-Undecenal, EINECS 215-656-5, EINECS 219-564-6, EINECS 258-559-3, 2-Undecenal, E-, 2-Undecenal, trans, Undec-2(E)-enal, AI3-36265, F851M0LYFD, CHEMBL451328, DTXSID20904470, CHEBI:132843, CHEBI:133173, 090E982ABR, trans-2-Undecenal, >=95%, FG, FEMA NO. 3423, E-, LMFA06000065, MFCD00014680, AKOS015901935, HY-W127505, FU176909, LS-14008, CS-0185733, NS00013318, U0046, A11393, Q27278090, 2-Undecenal (High trans) stabilized with alpha-tocopherol |
|---|---|
| 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 | CCCCCCCC/C=C/C=O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | (E)-2-Undecenal is a component of dried/smoked fish aroma. It is found in leaf and flower essential oils, and fruit (orange peel and blackberries), butter, cooked chicken, beef, mutton, pork and roasted nuts. Used as a flavouring ingredient. it is also found in milk and spices. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| 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)-undec-2-enal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PANBRUWVURLWGY-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.346 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.115 |
| Synonyms | (E)-2-Undecanal, 2-Undecenal, 2-Undecenal, trans, 2(E)-Undecenal, trans Undec-2-enal, undec-2(E)-enal, FEMA 3423, trans-2-Undecen-1-al, (2E)-2-Undecenal, (e)-Undec-2-enal, trans-2-Undecenal, trans-Undec-2-enal, (2E)-Undecenal, Undecenal, ( e )-undec-2-enal, (e )-2-undecenal, (e)-2-undecenal, (e)-undec-2-enal, (e)-undecanal-2, 2-undecenal, 2-undecenal*, trans-2-undecenal |
| Substituent Name | Medium-chain aldehyde, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=O |
| Compound Name | 2-Undecenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.28 |
| 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 | -3.020236 |
| Inchi | InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+ |
| Smiles | CCCCCCCC/C=C/C=O |
| Nring | 0.0 |
| 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 |
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