3-Undecanone
PubChem CID: 75189
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| Compound Synonyms | 3-Undecanone, Undecan-3-one, 2216-87-7, Ethyl octyl ketone, ETHYL n-OCTYL KETONE, EINECS 218-700-1, DTXSID20176695, NSC 158429, Undecan3one, undecan-9-one, SCHEMBL888107, DTXCID2099186, SCHEMBL11024619, CAA21687, LMFA12000060, NSC158429, AKOS009158546, NSC-158429, DB-045827, CS-0449664, NS00050135, U0029, D92753, Q63396315, 218-700-1 |
|---|---|
| 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 | CCCCCCCCC=O)CC |
| 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-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O |
| Inchi Key | YNMZZHPSYMOGCI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3-undecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-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/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCCCCC(=O)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 Hypericum Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.728082