3,3-Dimethyl-9-methylidenetricyclo[5.4.0.02,8]undecane
PubChem CID: 524195
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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 | CC1CCC2C3CCCCC2C13 |
| Np Classifier Class | Longipinane sesquiterpenoids |
| Deep Smiles | C=CCCCCC6C4CC)C)CCC7 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCC2C3CCCCC2C13 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-dimethyl-9-methylidenetricyclo[5.4.0.02,8]undecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22 |
| Scaffold Graph Node Bond Level | C=C1CCC2C3CCCCC2C13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJRRUPHSDRBMPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.959 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.486 |
| Synonyms | β−longipinene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C |
| Compound Name | 3,3-Dimethyl-9-methylidenetricyclo[5.4.0.02,8]undecane |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.829846 |
| Inchi | InChI=1S/C14H22/c1-9-6-7-11-10-5-4-8-14(2,3)13(11)12(9)10/h10-13H,1,4-8H2,2-3H3 |
| Smiles | CC1(CCCC2C3C1C2C(=C)CC3)C |
| Nring | 4.0 |
| 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 Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all