Allyl levulinate
PubChem CID: 529770
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| Compound Synonyms | Allyl levulinate, 1070-35-5, Allyl 4-oxopentanoate, prop-2-enyl 4-oxopentanoate, Pentanoic acid, 4-oxo-, 2-propenyl ester, Levulinic acid, 2-propenyl ester, Allyl-4-oxopentanoat, Allyl 4-oxopentanoate #, SCHEMBL720931, DTXSID70910208, DB-091263, Q63409861 |
|---|---|
| Ghose Rule | False |
| 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 | C=CCOC=O)CCC=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl 4-oxopentanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O3 |
| Inchi Key | NETFSRNRGBJVMU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ally1 levulinate+ |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O, COC(C)=O |
| Compound Name | Allyl levulinate |
| Exact Mass | 156.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 156.18 |
| 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/C8H12O3/c1-3-6-11-8(10)5-4-7(2)9/h3H,1,4-6H2,2H3 |
| Smiles | CC(=O)CCC(=O)OCC=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