1,5-Cineole
PubChem CID: 157009860
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| Compound Synonyms | 1,5-Cineole |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | SCBPMTMIWOKDGL-AGROOBSYSA-N |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Compound Name | 1,5-Cineole |
| Description | 1,5-cineole is a member of the class of compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 1,5-cineole is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,5-cineole can be found in dill, which makes 1,5-cineole a potential biomarker for the consumption of this food product. |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5S)-1-methyl-4-propan-2-yl-6-oxabicyclo[3.1.1]heptane |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1 |
| Smiles | CC(C)C1CC[C@]2(C[C@@H]1O2)C |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H18O |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all