Sedanonic anhydride
PubChem CID: 71514785
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sedanonic anhydride |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Sedanonic anhydride is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Sedanonic anhydride is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sedanonic anhydride can be found in wild celery, which makes sedanonic anhydride a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isobenzofurans |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C12H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHOZXUUDDDOBKS-DHZHZOJOSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Sedanonic anhydride |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.7836996 |
| Inchi | InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+ |
| Smiles | CCC/C=C/1\C2=C(CCCC2)C(=O)O1 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Isobenzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all