1,1-Dimethyl-3-methylene-2-vinylcyclohexane
PubChem CID: 550088
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| Compound Synonyms | 1,1-Dimethyl-3-methylene-2-vinylcyclohexane, 95452-08-7, starbld0008712, YRBXRKRLOGXJAN-UHFFFAOYSA-N, DTXSID101252423, 1,1-Dimethyl-3-methylene-2-ethenylcyclohexane, 1,1-Dimethyl-3-methylene-2-vinylcyclohexane #, Cyclohexane, 2-ethenyl-1,1-dimethyl-3-methylene- |
|---|---|
| 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 | CC1CCCCC1 |
| Deep Smiles | C=CCC=C)CCCC6C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-1,1-dimethyl-3-methylidenecyclohexane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRBXRKRLOGXJAN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.672 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.701 |
| Synonyms | 1,1-dimethyl-3-methylene-2-vinylcyclohexane, 2-ethenyl-1,1-dimethyl-3-methylene cyclohexane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC |
| Compound Name | 1,1-Dimethyl-3-methylene-2-vinylcyclohexane |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1374429999999998 |
| Inchi | InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3 |
| Smiles | CC1(CCCC(=C)C1C=C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Atroviridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3118 - 5. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644103