5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 101393633
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XELCDMYKAGKICS-FPLPWBNLSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.883 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.893 |
| Compound Name | 5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.080145 |
| Inchi | InChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(21(17)24)25-4-2/h7-8,16,23H,3-6,9-15H2,1-2H3/b8-7- |
| Smiles | CCCC/C=C\CCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients