(2,2,3-Trimethyl-4-oxocyclopentyl)acetic acid
PubChem CID: 57455196
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 26882-05-3, DTXSID90726606, (2,2,3-Trimethyl-4-oxocyclopentyl)acetic acid, alpha-Campholonic acid, SCHEMBL4565868, DTXCID40677351 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | VRCGDJCVKWWRME-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Compound Name | (2,2,3-Trimethyl-4-oxocyclopentyl)acetic acid |
| Description | Alpha-campholonic acid, also known as A-campholonate, belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Alpha-campholonic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Alpha-campholonic acid can be found in common sage, which makes alpha-campholonic acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13) |
| Smiles | CC1C(=O)CC(C1(C)C)CC(=O)O |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H16O3 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all