3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one
PubChem CID: 13901618
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| Compound Synonyms | 3-Caren-2-one, 107493-44-7, (-)-Car-3-en-2-one, CAR-3-EN-2-ONE, SCHEMBL11859804, DTXSID20876087, DTXSID70552127, SAFIHMIEMQFPDA-UHFFFAOYSA-N, 3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one, Bicyclo[4.1.0]hept-3-en-2-one, 3,7,7-trimethyl-, (1R)- |
|---|---|
| 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=CCCCC6=O))C3C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC12 |
| 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 | 3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC12 |
| Inchi Key | SAFIHMIEMQFPDA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | car-3-en-2-one, car-3-ene-2-one |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O |
| Compound Name | 3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-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/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3 |
| Smiles | CC1=CCC2C(C1=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
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662595 - 2. Outgoing r'ship
FOUND_INto/from Cymbopogon Distans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1375035 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700185 - 4. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794003