2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
PubChem CID: 14194118
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CC=O)/C=C/CCCC)C)CCC6=O))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | JWDKMWGLQKDKBL-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | prosopidione |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CC(C)=O |
| Compound Name | 2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3/b6-5+ |
| Smiles | CC1CC(CC(C1=O)/C=C/C(=O)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9788185042138