5-Undecanone
PubChem CID: 98677
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| Compound Synonyms | 5-Undecanone, Undecan-5-one, 33083-83-9, Butyl hexyl ketone, 0HA3U4E7AN, EINECS 251-371-2, NSC-158513, DTXSID70186744, NSC 158513, n-BUTYL n-HEXYL KETONE, Undecan5one, Di-n-Pentyl ketone, NSC158513, UNII-0HA3U4E7AN, SCHEMBL531685, DTXCID10109235, MFCD00048899, DB-242674, CS-0451142, NS00029417, U0042, D92759, Q63395568 |
|---|---|
| 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 | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC=O)CCCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | undecan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O |
| Inchi Key | WENNKWXPAWNIOO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5-undecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 5-Undecanone |
| Exact Mass | 170.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 170.29 |
| 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/C11H22O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCCC(=O)CCCC |
| 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 Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190