Pyrrolidine, 1-(1-oxo-2,4-eicosadienyl)-, (E,E)-
PubChem CID: 10872138
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| Compound Synonyms | Trichlonine, 33169-28-7, Pyrrolidine, 1-(1-oxo-2,4-eicosadienyl)-, (E,E)-, 1-OXO-1-PYRRORIDINO-ICOSA-2,4-DIENE, Q63399272 |
|---|---|
| Ghose Rule | False |
| 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 |
| Deep Smiles | CCCCCCCCCCCCCCC/C=C/C=C/C=O)NCCCC5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | N-acylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H43NO |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIDFJCCEYZWOSP-RAISGICESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7916666666666666 |
| Logs | -6.578 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.508 |
| Synonyms | trichonine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C=C/C(=O)N(C)C |
| Compound Name | Pyrrolidine, 1-(1-oxo-2,4-eicosadienyl)-, (E,E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 361.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.334 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 361.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.7245068 |
| Inchi | InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h16-18,21H,2-15,19-20,22-23H2,1H3/b17-16+,21-18+ |
| Smiles | CCCCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all