(4E,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
PubChem CID: 101417857
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| Compound Synonyms | SCHEMBL25275832 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | RKQDKXOBRXTSFS-ZYEZJADKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | (4E,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| Description | Humulene epoxide is a member of the class of compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Humulene epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Humulene epoxide can be found in cloves and sweet basil, which makes humulene epoxide a potential biomarker for the consumption of these food products. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -3.6695072 |
| Inchi | InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+ |
| Smiles | C/C/1=C\CCC2(C(O2)CC(/C=C\C1)(C)C)C |
| Xlogp | 3.9 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C15H24O |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all