4,7,7-Trimethylbicyclo[3.2.0]hept-3-en-6-one
PubChem CID: 12309890
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| Compound Synonyms | Filifolone, 4,7,7-trimethylbicyclo[3.2.0]hept-3-en-6-one, 4613-37-0, 2,6,6-TRIMETHYLBICYCLO[3.2.0]HEPTA-2-ENE-7-ONE, DTXSID50487221, JVEJBTZZORGEKF-UHFFFAOYSA-N, 2,6,6-Trimethylbicyclo[3.2.0]hept-2-en-7-one, 4,7,7-trimethyl-bicyclo[3.2.0]hept-3-en-6-one, Bicyclo[3.2.0]hept-3-en-6-one, 4,7,7-trimethyl- |
|---|---|
| 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 | CC1CC2CCCC12 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CC=CCCC5C=O)C4C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7,7-trimethylbicyclo[3.2.0]hept-3-en-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | O=C1CC2CC=CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVEJBTZZORGEKF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 0.0 |
| Synonyms | filifolone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 4,7,7-Trimethylbicyclo[3.2.0]hept-3-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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 | -1.8297701999999998 |
| Inchi | InChI=1S/C10H14O/c1-6-4-5-7-8(6)9(11)10(7,2)3/h4,7-8H,5H2,1-3H3 |
| Smiles | CC1=CCC2C1C(=O)C2(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643869 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1246 - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895213 - 6. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643779 - 7. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1463