Elemenal
PubChem CID: 71577769
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| Compound Synonyms | elemenal |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Elemenal is a member of the class of compounds known as elemane sesquiterpenoids. Elemane sesquiterpenoids are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Elemenal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemenal can be found in pot marjoram, which makes elemenal a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-enal |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O |
| Inchi Key | DJZHNAGRSWMVPA-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Compound Name | Elemenal |
| Kingdom | Organic compounds |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3 |
| Smiles | CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Elemane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all