2-Pentanone, 5-(diethylamino)-
PubChem CID: 7739
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| Compound Synonyms | 5-Diethylamino-2-pentanone, 105-14-6, 5-(diethylamino)pentan-2-one, Novol ketone, 2-PENTANONE, 5-(DIETHYLAMINO)-, Novalketone, 1-(Diethylamino)-4-pentanone, 5-(N,N-Diethylamino)pentan-2-one, DF 493, 5-(Diethylamino)-2-pentanone, 5-Diethylaminopentan-2-one, AI3-08706, NSC 6320, EINECS 203-274-1, BRN 1749398, MFCD00009058, DTXSID2021862, 4-04-00-01935 (Beilstein Handbook Reference), NSC-6320, 5-Diethylaminopentane-2-one, 1-diethylaminopentan-4-on, 7T3TWL8CA7, SCHEMBL164414, DTXCID301862, NSC6320, WLN: 2N2 & 3V1, AKOS009158376, DS-3258, SB75757, SY113877, DB-040589, CS-0152027, NS00023351, F16219, 203-274-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCNCCCC=O)C)))))CC |
| Heavy Atom Count | 11.0 |
| 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 | 5-(diethylamino)pentan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H19NO |
| Inchi Key | GRGNJBKJCVOFEO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 5-diethylamino-2-pentanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | 2-Pentanone, 5-(diethylamino)- |
| Exact Mass | 157.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 157.25 |
| 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/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3 |
| Smiles | CCN(CC)CCCC(=O)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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965