2,2,8,8-Tetramethylnonane-5-one
PubChem CID: 546286
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| Compound Synonyms | 2,2,8,8-Tetramethylnonane-5-one, 5-Nonanone, 2,2,8,8-tetramethyl-, 5709-95-5, SCHEMBL8898363, 2,2,8,8-Tetramethyl-5-nonanone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons, Oxygenated hydrocarbons |
| Deep Smiles | O=CCCCC)C)C))))CCCC)C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,8,8-tetramethylnonan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O |
| Inchi Key | IGJHCSFIFSZTTB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2,2,8,8-tetramethyl-5-nonaanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,2,8,8-Tetramethylnonane-5-one |
| Exact Mass | 198.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H26O/c1-12(2,3)9-7-11(14)8-10-13(4,5)6/h7-10H2,1-6H3 |
| Smiles | CC(C)(C)CCC(=O)CCC(C)(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662588