2-Methyl-5-(propan-2-yl)cyclohex-2-en-1-one
PubChem CID: 521267
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| Compound Synonyms | 43205-82-9, p-Mentha-1-ene-6-one, 5-Isopropyl-2-methyl-2-cyclohexen-1-one, 2-methyl-5-propan-2-ylcyclohex-2-en-1-one, 2-methyl-5-(propan-2-yl)cyclohex-2-en-1-one, 5-ISOPROPYL-2-METHYLCYCLOHEX-2-EN-1-ONE, DTXSID70962964, 2-Methyl-5-(1-methylethyl)-2-cyclohexen-1-one, 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethyl)-, (R)-Carvotanacetone, (-)-Carvotanacetone, 5-Isopropyl-2-methylcyclohex-2-enone, p-Menth-6-en-2-one, SCHEMBL887925, DTXCID001390739, TBA20582, EN300-2989583, 829-387-1 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | (r)-carvotanacetone, also known as cyproterone acetate or carvone, (S)-isomer, 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)-carvotanacetone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (r)-carvotanacetone can be found in dill and lovage, which makes (r)-carvotanacetone a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-propan-2-ylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPGPCDVQHXOMQP-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.73 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.712 |
| Synonyms | 2-Methyl-5-(1-methylethyl)-2-cyclohexen-1-one, 5-Isopropyl-2-methyl-2-cyclohexen-1-one, Carvotagetone, Carvotanacetone, (-)-Carvotanacetone, Androcur, Cyprostat, Cyprosterone acetate, Cyproteron acetate, Cyproteron-r acetate, Cyproterone 17-O-acetate, Cyproterone 17alpha-acetate, Cyproterone acetate, Cyproterone acetate (jan/usan), Cyproterone acetate [usan:jan], Cyproteroneacetate, Cyproteron-R acetate, Carvone, (S)-isomer, Limonen-6-one, Carvone, (RS)-5-Isopropenyl-2-methylcyclohex-2-en-1-one, 2-Methyl-5-isopropenyl-2-cyclohexenone, Carvone, (R)-isomer, 2-Methyl-5-(1-methylethenyl)-2-cyclohexene-1-one |
| Compound Name | 2-Methyl-5-(propan-2-yl)cyclohex-2-en-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.2928694 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3 |
| Smiles | CC1=CCC(CC1=O)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all