4-Oxobicyclo(3.2.2)nona-2,6-dien-3-yl benzoate
PubChem CID: 569791
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| Compound Synonyms | 4-Oxobicyclo(3.2.2)nona-2,6-dien-3-yl benzoate, PKOZWNBFTGKTDQ-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl) benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C16H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKOZWNBFTGKTDQ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.416 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.866 |
| Compound Name | 4-Oxobicyclo(3.2.2)nona-2,6-dien-3-yl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6257512105263157 |
| Inchi | InChI=1S/C16H14O3/c17-15-12-8-6-11(7-9-12)10-14(15)19-16(18)13-4-2-1-3-5-13/h1-6,8,10-12H,7,9H2 |
| Smiles | C1CC2C=CC1C=C(C2=O)OC(=O)C3=CC=CC=C3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients