1,7,7-Trimethyl-2-methylidenebicyclo[2.2.1]heptane
PubChem CID: 123425
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| Compound Synonyms | 2-Methylenebornane, 1,7,7-trimethyl-2-methylidenebicyclo[2.2.1]heptane, 27538-47-2, 1,7,7-Trimethyl-2-methylenebicyclo[2.2.1]heptane, Bicyclo[2.2.1]heptane, 1,7,7-trimethyl-2-methylene-, DTXSID60950214, Bornane, 2-methylene-, 1,7,7-trimethyl-2-methylidenebicyclo(2.2.1)heptane, CHEBI:200790, DTXCID001378379, CBA53847, STL578232, AKOS025312231, 1,7,7-trimethyl-2-methylidene-norbornane, CS-0242993, EN300-257698, G53156, 2-Methylene-1,7,7-trimethylbicyclo[2.2.1]heptane, Z2301235537, 998-145-6 |
|---|---|
| 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 | CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | C=CCCCC5C)CC5)))C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7,7-trimethyl-2-methylidenebicyclo[2.2.1]heptane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZASFWGOMAIPHLN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.258 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.558 |
| Synonyms | 2-methylenebornane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C |
| Compound Name | 1,7,7-Trimethyl-2-methylidenebicyclo[2.2.1]heptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 150.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.058543 |
| Inchi | InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3 |
| Smiles | CC1(C2CCC1(C(=C)C2)C)C |
| 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 Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1256234