4-Isopropenylcyclohexanone
PubChem CID: 549291
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Isopropenylcyclohexanone, 22460-53-3, 4-prop-1-en-2-ylcyclohexan-1-one, Cyclohexanone, 4-(1-methylethenyl)-, 4-isopropenyl-cyclohexanone, SCHEMBL8486388, DTXSID20338473, AKOS020762012, 4-(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 |
| Deep Smiles | CC=C)CCCC=O)CC6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-prop-1-en-2-ylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQMUZRNPCVSBEH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.961 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.405 |
| Synonyms | 4-isopropenylcyclohexanone |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | 4-Isopropenylcyclohexanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8405019999999999 |
| Inchi | InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h8H,1,3-6H2,2H3 |
| Smiles | CC(=C)C1CCC(=O)CC1 |
| Nring | 2.0 |
| 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 Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1341344 - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all