2,6-ditert-butyl-4-methyl-4-[(2S)-oxolan-2-yl]peroxycyclohexa-2,5-dien-1-one
PubChem CID: 162865256
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,6-ditert-butyl-4-methyl-4-[(2S)-oxolan-2-yl]peroxycyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NOJFKQPPNORFSH-HNNXBMFYSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -5.273 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.202 |
| Compound Name | 2,6-ditert-butyl-4-methyl-4-[(2S)-oxolan-2-yl]peroxycyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.426059 |
| Inchi | InChI=1S/C19H30O4/c1-17(2,3)13-11-19(7,23-22-15-9-8-10-21-15)12-14(16(13)20)18(4,5)6/h11-12,15H,8-10H2,1-7H3/t15-/m0/s1 |
| Smiles | CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)OO[C@H]2CCCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients