8-Hydroxy-2,2-dimethyl-8-phenyl-oct-5-en-3-one
PubChem CID: 5365087
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| Compound Synonyms | 8-Hydroxy-2,2-dimethyl-8-phenyl-oct-5-en-3-one, UJSDNXJAIYDNQB-BQYQJAHWSA-N, (5E)-8-Hydroxy-2,2-dimethyl-8-phenyl-5-octen-3-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCcccccc6))))))C/C=C/CC=O)CC)C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-8-hydroxy-2,2-dimethyl-8-phenyloct-5-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UJSDNXJAIYDNQB-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 8-hydroxy-2,2-dimethyl-8-phenyl-oct-5-en-3-one |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(C)=O, CO |
| Compound Name | 8-Hydroxy-2,2-dimethyl-8-phenyl-oct-5-en-3-one |
| Exact Mass | 246.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H22O2/c1-16(2,3)15(18)12-8-7-11-14(17)13-9-5-4-6-10-13/h4-10,14,17H,11-12H2,1-3H3/b8-7+ |
| Smiles | CC(C)(C)C(=O)C/C=C/CC(C1=CC=CC=C1)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965