2-hydroxy-5-methoxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 13489149
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| Compound Synonyms | SCHEMBL9578710 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-5-methoxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXYZBLZYFGIJGH-SREVYHEPSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.888 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.518 |
| Compound Name | 2-hydroxy-5-methoxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.832377600000001 |
| Inchi | InChI=1S/C20H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h6-7,15,22H,3-5,8-14H2,1-2H3/b7-6- |
| Smiles | CCCC/C=C\CCCCCCCC1=C(C(=O)C=C(C1=O)OC)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