Pentyl 4-oxovalerate
PubChem CID: 88453
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| Compound Synonyms | Pentyl 4-oxovalerate, 20279-49-6, Pentyl levulinate, Pentanoic acid, 4-oxo-, pentyl ester, N-Amyl levulinate, Pentyl 4-oxopentanoate, EINECS 243-675-9, Lavulinsaure-amylester, Levulinic acid, pentyl ester, SCHEMBL875181, DTXSID20174131, 4-oxo-pentanoic acid pentyl ester, AKOS006273668, NS00026568, Q63398011 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCOC=O)CCC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 4-oxopentanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O3 |
| Inchi Key | NLDFWNCRMVSDMC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | amyl levulinate |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Pentyl 4-oxovalerate |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| 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/C10H18O3/c1-3-4-5-8-13-10(12)7-6-9(2)11/h3-8H2,1-2H3 |
| Smiles | CCCCCOC(=O)CCC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698506