Isopulegone
PubChem CID: 6432305
Connections displayed (default: 10).
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| Compound Synonyms | trans-Isopulegone, Isopulegon, Isopulegone, D-Isopulegone, Isopulegone [FHFI], (+)-Isopulegone, p-MENTH-8-EN-3-ONE, trans-, FEMA No. 2964, EINECS 249-725-6, UNII-ERN62726IX, ERN62726IX, Isopulegone (natural), Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans-, 681XD66YSR, 57129-09-6, 8(9)-p-Menthen-3-one, delta-, 1-Isopropyl-4-methyl-2-cyclohexanone, 1-Methyl-4-isopropenyl-3-cyclohexanone, Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2R,5S)-, Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2R-trans)-, trans-5-Methyl-2-(1-methylethenyl)cyclohexanone, trans-5-Methyl-2-(1-methylvinyl)cyclohexan-1-one, Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2R,5S)-rel-, 29606-79-9, DTXSID101318152, 2-Isopropenyl-5-methylcyclohexanone #, UNII-681XD66YSR, (+/-)-ISOPULEGONE, ISOPULEGONE, (+)-, SCHEMBL17067706, ISOPULEGONE, (+/-)-, DTXCID401747940, DTXSID601233729, DB-257144, P-MENTH-8-EN-3-ONE, (1S,4R)-(+)-, (2R,5S)-5-Methyl-2-(1-methylethenyl)cyclohexanone, Q67880130, Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans-(9CI), REL-(2R,5S)-5-METHYL-2-(1-METHYLETHENYL)CYCLOHEXANONE |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMIANEGNSBUGDJ-DTWKUNHWSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.699 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.141 |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](C(=O)C1)C(=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all