1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine
PubChem CID: 50994143
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| Compound Synonyms | CHEBI:70087, CHEMBL1669584, 1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine, Q27138425 |
|---|---|
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C16H25NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWOSQNYJGWMFTO-NRWMFWRASA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.571 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.396 |
| Compound Name | 1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 247.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 247.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.605168399999999 |
| Inchi | InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+ |
| Smiles | CCCCC/C=C/C=C/C=C/C(=O)N1CCCC1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all