[1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] 3-methylbutanoate
PubChem CID: 145951554
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4171170 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVDKEODIMOEVBI-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.271 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.226 |
| Compound Name | [1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.491133384615385 |
| Inchi | InChI=1S/C20H22O6/c1-11(2)10-16(22)26-19(12(3)4)18(23)17-14(24-5)8-6-13-7-9-15(21)25-20(13)17/h6-9,11H,10H2,1-5H3 |
| Smiles | CC(C)CC(=O)OC(=C(C)C)C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients