2-Hydroxy-3-icosyl-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID: 5318480
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-icosyl-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C27H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKZGKCBDUXZRAW-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.037 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.542 |
| Compound Name | 2-Hydroxy-3-icosyl-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 434.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8992486 |
| Inchi | InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCC1=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