1,6,6-trimethyl-7-[(Z)-3-oxobut-1-enyl]-3,8-dioxatricyclo[5.1.0.02,4]octan-5-one
PubChem CID: 5371272
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,6,6-Trimethyl-7-(3-oxobut-1-enyl)-3,8-dioxatricyclo[5.1.0.0(2,4)]octan-5-one, CIHKAJDGNMDFOT-WAYWQWQTSA-N |
|---|---|
| Topological Polar Surface Area | 59.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,6-trimethyl-7-[(Z)-3-oxobut-1-enyl]-3,8-dioxatricyclo[5.1.0.02,4]octan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIHKAJDGNMDFOT-WAYWQWQTSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.462 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.393 |
| Compound Name | 1,6,6-trimethyl-7-[(Z)-3-oxobut-1-enyl]-3,8-dioxatricyclo[5.1.0.02,4]octan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2673553999999996 |
| Inchi | InChI=1S/C13H16O4/c1-7(14)5-6-13-11(2,3)9(15)8-10(16-8)12(13,4)17-13/h5-6,8,10H,1-4H3/b6-5- |
| Smiles | CC(=O)/C=C\C12C(C(=O)C3C(C1(O2)C)O3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients