2,4-Undecadienal
PubChem CID: 5367531
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| Compound Synonyms | 2,4-Undecadienal, 30361-29-6, (2E,4E)-Undeca-2,4-dienal, 13162-46-4, trans,trans-2,4-Undecadienal, 2,4-Undecadienal, (2E,4E)-, trans,trans-2,4-Undecadien-1-al, Undeca-2,4-dien-1-al, 2,4-trans,trans-Undecadienal, FEMA No. 3422, 2,4-Undecadienal, (E,E)-, (E,E)-2,4-Undecadien-1-al, 2,4-Undecadien-1-al, UNII-7L26S7BW06, 7L26S7BW06, EINECS 250-148-7, (Z/E)-2,4-Undecadienal, DTXSID60885476, 2,4-UNDECADIENAL [FHFI], UNDECA-TRANS-2,TRANS-4-DIENAL, 2,4-UNDECADIENAL, TRANS,TRANS-, (2E,4E)-2,4-Undecadienal, MFCD00014677, 2E,4E-Undecadien-1-al, (E,E)-undeca-2,4-dienal, SCHEMBL229841, SCHEMBL229842, FEMA 3422, DTXCID20909607, CHEBI:169399, BCP14049, AKOS015902314, trans,trans-2,4-Undecadienal, >=90%, AS-76715, DB-003791, NS00013314, Q27268487, trans,trans-2,4-Undecadienal, remainder mainly trans,cis isomer |
|---|---|
| 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 | CCCCCC/C=C/C=C/C=O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2,4-undecadienal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2,4-undecadienal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4-undecadienal is a caramellic and spicy tasting compound found in nuts, which makes 2,4-undecadienal a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-undeca-2,4-dienal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVIUIIFPIWRILL-XBLVEGMJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.78 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.838 |
| Synonyms | FEMA 3422, Undeca-2,4-dien-1-al, 2,4-undecadienal, 24-undecadienal, undecadienal |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C=O |
| Compound Name | 2,4-Undecadienal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| Gi Absorption | True |
| 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 | -2.7965367999999997 |
| Inchi | InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+ |
| Smiles | CCCCCC/C=C/C=C/C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792