(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 |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKQDKXOBRXTSFS-ZYEZJADKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (4E,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| 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 |
| Defined Bond Stereocenter Count | 2.0 |
- 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