(-)-Isopulegone
PubChem CID: 10534862
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| Compound Synonyms | (-)-Isopulegone, Isopulegone, 17882-43-8, Isopulegone, (-)-, AHQ6120987, p-Menth-8-en-3-one, (1R,4S)-(-)-, UNII-AHQ6120987, (2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one, Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S,5R)-, Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S-trans)-, (2S,5R)-5-METHYL-2-(PROP-1-EN-2-YL)CYCLOHEXAN-1-ONE, 29606-79-9, DTXSID101318152, (-)isopulegone, 2-Isopropenyl-5-methylcyclohexanone #, SCHEMBL17067705, RMIANEGNSBUGDJ-BDAKNGLRSA-N, AKOS040735537, NS00051903, EN300-6479323, EN300-6479877, Q27273928, rac-(2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one |
|---|---|
| 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 |
| Deep Smiles | C[C@@H]CC[C@H]C=O)C6))C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMIANEGNSBUGDJ-BDAKNGLRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.659 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.096 |
| Synonyms | p-menth-8-en-3-one,trans |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | (-)-Isopulegone |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5070694000000002 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C(=O)C1)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 Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644084 - 2. Outgoing r'ship
FOUND_INto/from Bunium Persicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1137240 - 3. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Citriodora (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all