(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one
PubChem CID: 10999431
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| Compound Synonyms | 1-[(2E,4E)-2,4-dodecadienoyl]pyrrolidine, CHEBI:70093, 2,4-Dodecadienoic acid pyrrolidide, (2E,4E)-1-pyrrolidin-1-yldodeca-2,4-dien-1-one, (2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one, 117137-69-6, CHEMBL3338739, SCHEMBL17091584, SCHEMBL17091586, UAIYHWLHQSKQLW-PEGOPYGQSA-N, 1-(2,4-Dodecadienoyl)pyrrolidine, DTXSID801244924, 2,4-(E,E)-Dodecadienoylpyrrolidide, [(2E,4E)-Dodecadienoyl]-pyrrolidine, 1-[(E,E)-2,4-Dodecadienoyl]pyrrolidine, (2E,4E)-1-(1-Pyrrolidinyl)-2,4-dodecadien-1-one, Pyrrolidine, 1-(1-oxo-2,4-dodecadienyl)-, (E,E)-, Q27138431 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | CCCCCCC/C=C/C=C/C=O)NCCCC5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Pyrrolidines |
| Description | Constituent of pepper (Piper nigrum) (Piperaceae). 2,4-Dodecadienoic acid pyrrolidide is found in herbs and spices and pepper (spice). |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | N-acylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,4E)-1-pyrrolidin-1-yldodeca-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Class | Pyrrolidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | N-acylpyrrolidines |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H27NO |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAIYHWLHQSKQLW-PEGOPYGQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6875 |
| Logs | -3.424 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.512 |
| Synonyms | [(2E,4E)-Dodecadienoyl]-pyrrolidine, 1-(2,4-Dodecadienoyl)pyrrolidine, 2,4-Dodecadienoic acid pyrrolidide, 2,4-Dodecadienoate pyrrolidide, 1-(2,4-dodecadienoyl)-pyrrolidine |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C(=O)N(C)C |
| Compound Name | (2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.209 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 249.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8288675999999997 |
| Inchi | InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+ |
| Smiles | CCCCCCC/C=C/C=C/C(=O)N1CCCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | N-acylpyrrolidines |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all