1-[(2E,10E)-11-(3,4-methylenedioxyphenyl)-2,10-undecadienoyl]pyrrolidine
PubChem CID: 10760681
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| Compound Synonyms | CHEBI:70100, 1-[(2E,10E)-11-(3,4-methylenedioxyphenyl)-2,10-undecadienoyl]pyrrolidine, CHEMBL3338736, Q27138439, (2E,10E)-11-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylundeca-2,10-dien-1-one |
|---|---|
| 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 | (2E,10E)-11-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylundeca-2,10-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C22H29NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZDKNTSKFORBBF-MKICQXMISA-N |
| Fcsp3 | 0.5 |
| Logs | -5.428 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.996 |
| Compound Name | 1-[(2E,10E)-11-(3,4-methylenedioxyphenyl)-2,10-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 | -5.246532830769231 |
| 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/h7-8,11-14,17H,1-6,9-10,15-16,18H2/b11-7+,12-8+ |
| Smiles | C1CCN(C1)C(=O)/C=C/CCCCCC/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