(4-Tert-butylcyclohexyl)oxyperoxycarbonyl (4-tert-butylcyclohexyl)peroxy carbonate
PubChem CID: 87461660
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL2980340 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CC(C)CCCC1CCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | O=COC=O)OOOCCCCCC6))CC)C)C)))))))))))OOOCCCCCC6))CC)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organic carbonic acids and derivatives |
| Scaffold Graph Node Level | OC(OOOC1CCCCC1)OC(O)OOOC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-tert-butylcyclohexyl)oxyperoxycarbonyl (4-tert-butylcyclohexyl)peroxy carbonate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H38O9 |
| Scaffold Graph Node Bond Level | O=C(OOOC1CCCCC1)OC(=O)OOOC1CCCCC1 |
| Inchi Key | XYLWRVUSFZZXFU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 12-dicarbonic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | COOOC(=O)OC(=O)OOOC |
| Compound Name | (4-Tert-butylcyclohexyl)oxyperoxycarbonyl (4-tert-butylcyclohexyl)peroxy carbonate |
| Exact Mass | 446.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 446.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H38O9/c1-21(2,3)15-7-11-17(12-8-15)26-30-28-19(23)25-20(24)29-31-27-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3 |
| Smiles | CC(C)(C)C1CCC(CC1)OOOC(=O)OC(=O)OOOC2CCC(CC2)C(C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279