2-Methyladamantane
PubChem CID: 136535
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| Compound Synonyms | 2-Methyladamantane, 700-56-1, Tricyclo[3.3.1.13,7]decane, 2-methyl-, DTXSID40220265, Tricyclo(3.3.1.1)decane, 2-methyl-, Tricyclo[3.3.1.1]decane, 2-methyl-, DTXCID40142756, ALBB-033828, AKOS006274181, AKOS015917994, DB-003020, A19439, Tricyclo[3.3.1.1<3,7>]decane, 2-methyl-, Tricyclo[3.3.1.1~3,7~]decane, 2-methyl- |
|---|---|
| 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 | C1C2CC3CC1CC(C2)C3 |
| Deep Smiles | CCCCCCC6CCC8)C6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1C2CC3CC1CC(C2)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyladamantane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18 |
| Scaffold Graph Node Bond Level | C1C2CC3CC1CC(C2)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMODAALDMAYACB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.545 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.193 |
| Synonyms | 2-methyladamantane |
| Esol Class | Soluble |
| Compound Name | 2-Methyladamantane |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.342043 |
| Inchi | InChI=1S/C11H18/c1-7-10-3-8-2-9(5-10)6-11(7)4-8/h7-11H,2-6H2,1H3 |
| Smiles | CC1C2CC3CC(C2)CC1C3 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167