1-(6-Acetyl-2,2-dimethylchromen-8-yl)-3-methylbutan-1-one
PubChem CID: 5316266
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6-acetyl-2,2-dimethylchromen-8-yl)-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUPPHCJMEGRLRP-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.827 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.213 |
| Compound Name | 1-(6-Acetyl-2,2-dimethylchromen-8-yl)-3-methylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.755328771428571 |
| Inchi | InChI=1S/C18H22O3/c1-11(2)8-16(20)15-10-14(12(3)19)9-13-6-7-18(4,5)21-17(13)15/h6-7,9-11H,8H2,1-5H3 |
| Smiles | CC(C)CC(=O)C1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients