3-Methyl-4-octanone
PubChem CID: 4075149
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| Compound Synonyms | 3-Methyl-4-octanone, 20754-04-5, 3-methyloctan-4-one, 4-Octanone, 3-methyl-, SCHEMBL106298, DTXSID701315570, AKOS013027198, DB-045359 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCC=O)CCC))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyloctan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O |
| Inchi Key | NXTOCVYXABBSGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-methyl-4-octanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Methyl-4-octanone |
| Exact Mass | 142.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18O/c1-4-6-7-9(10)8(3)5-2/h8H,4-7H2,1-3H3 |
| Smiles | CCCCC(=O)C(C)CC |
| 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 Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699486