2,4,4-Trimethyl-3-[(1E)-3-oxo-1-butenyl]-2,5-cyclohexadien-1-one
PubChem CID: 5363867
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3-Dehydro-4-oxo-.beta.-ionone, SYVOMAJRFUGVQI-AATRIKPKSA-N, 2,3-Dehydro-4-oxo-trans-.beta.-ionone, 2,4,4-Trimethyl-3-[(1E)-3-oxo-1-butenyl]-2,5-cyclohexadien-1-one, 2,5-Cyclohexadien-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-, (E)- |
|---|---|
| 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 | CC=O)/C=C/C=CC)C=O)C=CC6C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohexa-2,5-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC=C1 |
| Inchi Key | SYVOMAJRFUGVQI-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,3-dehydro-4-oxo-β-lonone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C1=C(C)C(=O)C=CC1 |
| Compound Name | 2,4,4-Trimethyl-3-[(1E)-3-oxo-1-butenyl]-2,5-cyclohexadien-1-one |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H,1-4H3/b6-5+ |
| Smiles | CC1=C(C(C=CC1=O)(C)C)/C=C/C(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643608