3-Adamantan-1-yl-butan-2-one
PubChem CID: 6422908
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| Compound Synonyms | 3-(1-adamantyl)-2-butanone, 3-Adamantan-1-yl-butan-2-one, SCHEMBL8073575, ULOWHGWPZYDKIN-UHFFFAOYSA-N, AKOS015814265, SR-01000531538, SR-01000531538-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1C2CC3CC1CC(C2)C3 |
| Deep Smiles | CCCCCCCC6)CCC8)C6))))))))C=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1C2CC3CC1CC(C2)C3 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1-adamantyl)butan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1C2CC3CC1CC(C2)C3 |
| Inchi Key | ULOWHGWPZYDKIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-adamantan-1-yl-butan-2-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Adamantan-1-yl-butan-2-one |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O/c1-9(10(2)15)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3 |
| Smiles | CC(C(=O)C)C12CC3CC(C1)CC(C3)C2 |
| 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 Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509735