(6E)-7-(2H-1,3-Benzodioxol-5-YL)-1-(pyrrolidin-1-YL)hept-6-EN-1-one
PubChem CID: 10957591
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| Compound Synonyms | 117137-66-3, (E)-7-(Benzo[d][1,3]dioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one, 6-trans-Piperamide-C-7-1, UUHCCOYKUNWUQJ-XVNBXDOJSA-N, DTXSID501016732, (6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PYRROLIDIN-1-YL)HEPT-6-EN-1-ONE, 6-Hepten-1-one, 7-(1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-, (6E)-, Pyrrolidine, 1-[(6E)-7-(1,3-benzodioxol-5-yl)-1-oxo-6-heptenyl]-, Pyrrolidine, 1-[7-(1,3-benzodioxol-5-yl)-1-oxo-6-heptenyl]-, (E)- |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Description | 6-trans-piperamide-c-7-1 is a member of the class of compounds known as benzodioxoles. Benzodioxoles are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 6-trans-piperamide-c-7-1 is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 6-trans-piperamide-c-7-1 can be found in pepper (spice), which makes 6-trans-piperamide-c-7-1 a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one |
| Nih Violation | False |
| Class | Benzodioxoles |
| Xlogp | 3.5 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Molecular Formula | C18H23NO3 |
| Inchi Key | UUHCCOYKUNWUQJ-XVNBXDOJSA-N |
| Rotatable Bond Count | 6.0 |
| Compound Name | (6E)-7-(2H-1,3-Benzodioxol-5-YL)-1-(pyrrolidin-1-YL)hept-6-EN-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 301.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 301.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 301.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C18H23NO3/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/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+ |
| Smiles | C1CCN(C1)C(=O)CCCC/C=C/C2=CC3=C(C=C2)OCO3 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Benzodioxoles |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all