4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one
PubChem CID: 13502875
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Caren-5-one, car-3-en-5-one, 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one, 81800-50-2, Bicyclo[4.1.0]hept-3-en-2-one, 4,7,7-trimethyl-, SCHEMBL10505735, DTXSID60542395, CHEBI:192933, NS00077379, 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one, 9CI |
|---|---|
| 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 | CC1CCCC2CC12 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | CC=CC=O)CCC6)C3C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Kaempferia galanga (galangal). 3-Caren-5-one is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCCC2CC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC12 |
| Inchi Key | WDILKLCBAXJFIA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one, 9CI, Car-3-en-5-one, 4,7,7-trimethylbicyclo[4.1.0]Hept-3-en-2-one, 9ci, car-3-en-5-one |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3 |
| Smiles | CC1=CC(=O)C2C(C1)C2(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Reference:ISBN:9788172362140