Norsolanadione
PubChem CID: 13194822
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| Compound Synonyms | Norsolanadione, Norsolanedione, Oxysolanone, VB9QK4IXW4, UNII-VB9QK4IXW4, (3E,5S)-5-(1-Methylethyl)-3-nonene-2,8-dione, 3-Nonene-2,8-dione, 5-(1-methylethyl)-, (3E,5S)-, 60619-46-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CC[C@H]CC)C))/C=C/C=O)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,5S)-5-propan-2-ylnon-3-ene-2,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Inchi Key | LMQNNMSEZLHCKT-PZBABLGHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | norsolanadione |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)/C=C/C, CC(C)=O |
| Compound Name | Norsolanadione |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| 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/C12H20O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9,12H,6,8H2,1-4H3/b7-5+/t12-/m0/s1 |
| Smiles | CC(C)[C@H](CCC(=O)C)/C=C/C(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699832