1-[(4E,10E)-11-(3,4-methylenedioxyphenyl)-4,10-undecadienoyl]pyrrolidine
PubChem CID: 50994146
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| Compound Synonyms | CHEBI:70090, CHEMBL1669574, Q27138428, 1-[(4E,10E)-11-(3,4-methylenedioxyphenyl)-4,10-undecadienoyl]pyrrolidine |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4E,10E)-11-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylundeca-4,10-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C22H29NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LALIMVNVUDRVIW-RQBRCHNQSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.537 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.676 |
| Compound Name | 1-[(4E,10E)-11-(3,4-methylenedioxyphenyl)-4,10-undecadienoyl]pyrrolidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 355.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.849632830769231 |
| Inchi | InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-7,11,13-14,17H,1-3,5,8-10,12,15-16,18H2/b6-4+,11-7+ |
| Smiles | C1CCN(C1)C(=O)CC/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all