2-Caren-4-one
PubChem CID: 12652913
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| Compound Synonyms | 2-caren-4-one, Car-2-en-4-one, SCHEMBL11358538, DTXSID301020858, 28226-49-5, PD118957, 4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-4-EN-3-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 | CC1CCC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | O=CCCCC=C6C)))C3C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC2C1 |
| Inchi Key | CTZWGIMYGKDLPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | car-2-en-4-one |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C(C)=O |
| Compound Name | 2-Caren-4-one |
| 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 |
| Inchi | InChI=1S/C10H14O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3 |
| Smiles | CC1=CC2C(C2(C)C)CC1=O |
| 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 Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596