[3-(3-Hydroxy-4,5-dimethoxyphenyl)-3-oxopropyl] acetate
PubChem CID: 56962825
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-(3-hydroxy-4,5-dimethoxyphenyl)-3-oxopropyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C13H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPBOLFFUXGXSMR-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.989 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.946 |
| Compound Name | [3-(3-Hydroxy-4,5-dimethoxyphenyl)-3-oxopropyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 268.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9175272105263155 |
| Inchi | InChI=1S/C13H16O6/c1-8(14)19-5-4-10(15)9-6-11(16)13(18-3)12(7-9)17-2/h6-7,16H,4-5H2,1-3H3 |
| Smiles | CC(=O)OCCC(=O)C1=CC(=C(C(=C1)OC)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients