3-(6,6-Dimethyl-5-oxohept-2-enyl)-cyclohexanone
PubChem CID: 5364977
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| Compound Synonyms | 3-(6,6-Dimethyl-5-oxohept-2-enyl)-cyclohexanone, VFYSPNFFKAHOOB-SNAWJCMRSA-N, 3-[(2E)-6,6-Dimethyl-5-oxo-2-heptenyl]cyclohexanone # |
|---|---|
| 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 |
| Deep Smiles | O=CCCCCC6)C/C=C/CC=O)CC)C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(E)-6,6-dimethyl-5-oxohept-2-enyl]cyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | VFYSPNFFKAHOOB-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (m)3-(6,6-dimethyl-5-oxohept-2-enyl)-cyclohexanone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(C)=O |
| Compound Name | 3-(6,6-Dimethyl-5-oxohept-2-enyl)-cyclohexanone |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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/C15H24O2/c1-15(2,3)14(17)10-5-4-7-12-8-6-9-13(16)11-12/h4-5,12H,6-11H2,1-3H3/b5-4+ |
| Smiles | CC(C)(C)C(=O)C/C=C/CC1CCCC(=O)C1 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Rivularis (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.320