Butyl sinapate
PubChem CID: 11808091
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| Compound Synonyms | Butyl sinapate |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADHXGGDIBVABLZ-VOTSOKGWSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.797 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.299 |
| Compound Name | Butyl sinapate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.155684 |
| Inchi | InChI=1S/C15H20O5/c1-4-5-8-20-14(16)7-6-11-9-12(18-2)15(17)13(10-11)19-3/h6-7,9-10,17H,4-5,8H2,1-3H3/b7-6+ |
| Smiles | CCCCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients