Isobutyl thymyl ether
PubChem CID: 24838067
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| Compound Synonyms | Isobutyl thymyl ether, Ether, isobutyl thymyl, p-Cymene, 3-isobutoxy-, NIOSH/KO1260000, SCHEMBL25484230, AKOS000447072, KO12600000 |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2-(2-methylpropoxy)-1-propan-2-ylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C14H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXSDBVUTUNYIIN-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.954 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.939 |
| Compound Name | Isobutyl thymyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3516398 |
| Inchi | InChI=1S/C14H22O/c1-10(2)9-15-14-8-12(5)6-7-13(14)11(3)4/h6-8,10-11H,9H2,1-5H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)OCC(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients