2-Methylbicyclo[3.1.1]hept-2-ene
PubChem CID: 11309487
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CC=CCCCC6C4 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbicyclo[3.1.1]hept-2-ene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | QCUHBQNMDIALCC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bicyclo(3.1.1)hept-2-ene,2-methyl |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | 2-Methylbicyclo[3.1.1]hept-2-ene |
| Exact Mass | 108.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 108.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12/c1-6-2-3-7-4-8(6)5-7/h2,7-8H,3-5H2,1H3 |
| Smiles | CC1=CCC2CC1C2 |
| 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 Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643348