2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
PubChem CID: 538920
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| Compound Synonyms | 8-Acetoxycarvotanacetone, 87578-93-6, (R)-8-Acetoxycarvotanacetone, 2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate, 8-Acetoxy-1-p-menthen-6-one, SCHEMBL8071213, DTXSID60337127, FTCAQUBXEGKQTD-UHFFFAOYSA-N, p-Menth-6-en-2-one, 8-hydroxy-, acetate, 2-(4-Methyl-5-oxocyclohex-3-enyl)propan-2-yl acetate |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | (r)-8-acetoxycarvotanacetone is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes (r)-8-acetoxycarvotanacetone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (r)-8-acetoxycarvotanacetone can be found in herbs and spices, which makes (r)-8-acetoxycarvotanacetone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTCAQUBXEGKQTD-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.878 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.176 |
| Synonyms | (S)-8-Acetoxy-p-menth-6-en-2-one, (S)-8-Acetoxycarvotanacetone, 8-Acetoxy-p-menth-6-en-2-one, 8-Acetoxycarvotanacetone, (R)-8-Acetoxy-p-menth-6-en-2-one, (R)-8-Acetoxycarvotanacetone, 2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetic acid |
| Substituent Name | Menthane monoterpenoid, Monocyclic monoterpenoid, Acetate salt, Cyclic ketone, Ketone, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Compound Name | 2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.0040926 |
| Inchi | InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3 |
| Smiles | CC1=CCC(CC1=O)C(C)(C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all