(2E,6E)-7-(1,3-Benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2,6-heptadien-1-one
PubChem CID: 10935441
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| Compound Synonyms | (2E,6E)-7-(1,3-Benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2,6-heptadien-1-one, 112448-68-7, SCHEMBL2432175, CHEMBL2205105, DTXSID901152754 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,6-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RUXALYXWBMBHLF-FCXRPNKRSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.657 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.985 |
| Compound Name | (2E,6E)-7-(1,3-Benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2,6-heptadien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8329121818181817 |
| Inchi | InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2/b7-3+,8-4+ |
| Smiles | C1CCN(C1)C(=O)/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients