(+)-beta-Fenchyl acetate
PubChem CID: 7530874
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| Compound Synonyms | (+)-beta-Fenchyl acetate, (-)-I(2)-fenchyl acetate, 99341-77-2 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | (+)-beta-fenchyl acetate, also known as (+)-β-fenchyl acetic acid, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-beta-fenchyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-beta-fenchyl acetate can be found in fennel, which makes (+)-beta-fenchyl acetate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H20O2 |
| Inchi Key | JUWUWIGZUVEFQB-HOSYDEDBSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | (+)-beta-Fenchyl acetate, (+)-exo-Fenchyl acetate, (1R,2S,4S)-Fenchyl acetate, (1R,2S,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-yl acetic acid, (+)-b-Fenchyl acetate, (+)-b-Fenchyl acetic acid, (+)-beta-Fenchyl acetic acid, (+)-Β-fenchyl acetate, (+)-Β-fenchyl acetic acid |
| Compound Name | (+)-beta-Fenchyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@]2(CC[C@@H](C2)C1(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all