3-Heptadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID: 5318478
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-heptadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C24H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STQOAAWJAVRLBL-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.241 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.375 |
| Compound Name | 3-Heptadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8157464 |
| Inchi | InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h19,26H,3-18H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients