Bicyclo(3.1.1)heptane
PubChem CID: 638057
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| Compound Synonyms | bicyclo[3.1.1]heptane, 286-34-0, bicyclo(3.1.1)heptane, DTXSID60348536, DTXCID90299608 |
|---|---|
| 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 |
| Deep Smiles | CCCCCC6)C4 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bicyclo[3.1.1]heptane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12 |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Inchi Key | SHOMMGQAMRXRRK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bicyclo [3.1.1] heptane, bicyclo(3,1,1)heptane, |
| Esol Class | Soluble |
| Compound Name | Bicyclo(3.1.1)heptane |
| Exact Mass | 96.0939 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0939 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 96.17 |
| 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/C7H12/c1-2-6-4-7(3-1)5-6/h6-7H,1-5H2 |
| Smiles | C1CC2CC(C1)C2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1111/1750-3841.12118 - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1491331