[4-(1-Hydroxy-5-methylnaphthalen-2-yl)-2-methyl-4-oxobutyl] acetate
PubChem CID: 11558483
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-(1-hydroxy-5-methylnaphthalen-2-yl)-2-methyl-4-oxobutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEAVPUOPDGFUOO-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.245 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.131 |
| Compound Name | [4-(1-Hydroxy-5-methylnaphthalen-2-yl)-2-methyl-4-oxobutyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.181458436363637 |
| Inchi | InChI=1S/C18H20O4/c1-11(10-22-13(3)19)9-17(20)16-8-7-14-12(2)5-4-6-15(14)18(16)21/h4-8,11,21H,9-10H2,1-3H3 |
| Smiles | CC1=C2C=CC(=C(C2=CC=C1)O)C(=O)CC(C)COC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients