7-Methyl-7-(3-methylbut-2-enyl)-2-methylidenebicyclo[2.2.1]heptane
PubChem CID: 101413013
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| Ghose Rule | True |
|---|---|
| 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 | Bergamotane sesquiterpenoids |
| Deep Smiles | CC=CCCC)CCCC5C=C)C6)))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyl-7-(3-methylbut-2-enyl)-2-methylidenebicyclo[2.2.1]heptane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Inchi Key | YTIBUTPIHQZZMW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sesquifenchene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | 7-Methyl-7-(3-methylbut-2-enyl)-2-methylidenebicyclo[2.2.1]heptane |
| Exact Mass | 190.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 190.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22/c1-10(2)7-8-14(4)12-5-6-13(14)11(3)9-12/h7,12-13H,3,5-6,8-9H2,1-2,4H3 |
| Smiles | CC(=CCC1(C2CCC1C(=C)C2)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084