Dehydrosabinaketone
PubChem CID: 527426
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| Compound Synonyms | Dehydrosabinaketone, Sabina ketone dehydro, Dehydro sabinene ketone, Bicyclo[3.1.0]hex-3-en-2-one, 5-(1-methylethyl)-, IBMZINAPWMATGM-UHFFFAOYSA-N, 5-Isopropylbicyclo[3.1.0]hex-3-en-2-one, 5-Isopropylbicyclo[3.1.0]hex-3-en-2-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 | CC1CCC2CC12 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CCCC=CC=O)C5C6))))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBMZINAPWMATGM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.241 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.932 |
| Synonyms | dehydrosabinaketone, dehydrosabine ketone |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=CCC1 |
| Compound Name | Dehydrosabinaketone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| 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 | -1.7776027999999997 |
| Inchi | InChI=1S/C9H12O/c1-6(2)9-4-3-8(10)7(9)5-9/h3-4,6-7H,5H2,1-2H3 |
| Smiles | CC(C)C12CC1C(=O)C=C2 |
| 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 Artemisia Laciniata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698029 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Roxburghiana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<40::aid-ffj688>3.0.co;2-z - 3. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603 - 4. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 5. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 8. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698249