1-Ethyl-3-methyladamantane
PubChem CID: 519330
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| Compound Synonyms | 1-Ethyl-3-methyladamantane, 1687-34-9, 1-Methyl-3-ethyladamantane, Tricyclo[3.3.1.13,7]decane, 1-ethyl-3-methyl-, 1-Ethyl-3-methyladamantane #, DTXSID10333972, HUCLCMAVGXHPPK-UHFFFAOYSA-N, AKOS022181180 |
|---|---|
| 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 | C1C2CC3CC1CC(C2)C3 |
| Np Classifier Class | Africanane sesquiterpenoids |
| Deep Smiles | CCCCCCCC6)CCC8)C6)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1C2CC3CC1CC(C2)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-3-methyladamantane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H22 |
| Scaffold Graph Node Bond Level | C1C2CC3CC1CC(C2)C3 |
| Inchi Key | HUCLCMAVGXHPPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-methyl-3-ethyladamantane |
| Esol Class | Moderately soluble |
| Compound Name | 1-Ethyl-3-methyladamantane |
| Exact Mass | 178.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 178.31 |
| 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 |
| Inchi | InChI=1S/C13H22/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13/h10-11H,3-9H2,1-2H3 |
| Smiles | CCC12CC3CC(C1)CC(C3)(C2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Solena Amplexicaulis (Plant) Rel Props:Reference:ISBN:9770972795006