(+)-Piperitone
PubChem CID: 61362
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| Compound Synonyms | d-Piperitone, 6091-50-5, (+)-Piperitone, PIPERITONE, D-, Piperitone, alpha-, d-Piperitone (natural), FEMA No. 2910, alpha-Piperitone, UNII-8ZZ2GU5WBU, 8ZZ2GU5WBU, (S)-piperitone, 3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-one, (S)-, 2-Cyclohexen-1-one, 3-methyl-6-(1-methyethyl)-, (S)-, 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, (S)-, CHEBI:41, (6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-one, D-PIPERITONE [FHFI], (6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one, FEMA NO. 2910, D-, (S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one, (R)-Piperitone, 4-Isopropyl-1-methyl-1-cyclohexen-3-one, SCHEMBL1248697, YSTPAHQEHQSRJD-VIFPVBQESA-N, DTXSID401317272, AKOS006271898, LMPR0102090024, (S)-6-isopropyl-3-methylcyclohex-2-enone, NS00127036, (S)-6-Isopropyl-3-methylcyclohex-2-en-1-one, C09885, Q27105210, 639-124-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=CC=O)[C@@H]CC6))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Mentha subspecies and Zanthoxylum piperitum (Japanese pepper tree) oil Piperitone is a natural monoterpene ketone which is a component of some essential oils. Both stereoisomers, the D-form and the L-form, are known. The D-form has a peppermint-like aroma and has been isolated from the oils of plants from the genera Cymbopogon, Andropogon, and Mentha. The L-form has been isolated from Sitka spruce. (R)-Piperitone is found in cornmint, spearmint, and herbs and spices. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSTPAHQEHQSRJD-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.073 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.538 |
| Synonyms | (-)-Piperitone, (6R)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-one, (6R)-3-Methyl-6-(propan-2-yl)cyclohex-2-en-1-one, (6R)-6-Isopropyl-3-methylcyclohex-2-en-1-one, (R)-6-(Isopropyl)-3-methylcyclohex-2-en-1-one, L-Piperitone, (+)-Piperitone, (6S)-3-Methyl-6-(propan-2-yl)cyclohex-2-en-1-one, (S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-one, (S)-Piperitone, 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, (S)-, 3-Methyl-6-(1-methylethyl)-(S)-2-cyclohexen-1-one, 3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-one, (S)-, a-Piperitone, alpha-Piperitone, D-Piperitone, α-piperitone, (+)-piperitone, d-piperitone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O |
| Compound Name | (+)-Piperitone |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5133694 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H](CC1)C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:ISBN:9788172361266 - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all