Allyl propionate
PubChem CID: 61319
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| Compound Synonyms | ALLYL PROPIONATE, Allyl propanoate, 2408-20-0, Propanoic acid, 2-propenyl ester, Propionic acid, allyl ester, 2-Propenyl propanoate, prop-2-enyl propanoate, FEMA No. 2040, Allyl n-propionate, prop-2-en-1-yl propanoate, Propanoic acid, 2-propen-1-yl ester, NSC 7620, EINECS 219-307-8, UNII-0OYW8C5029, AI3-24478, 0OYW8C5029, NSC-7620, ALLYL PROPIONATE [FCC], C2H5C(O)OCH2CH=CH2, ALLYL PROPIONATE [FHFI], DTXSID0047668, Propionic acid, allyl ester (8CI), Allyl propionate, >=99%, SCHEMBL194711, DTXCID8027668, NSC7620, propanoic acid prop-2-enyl ester, CHEBI:166457, STL280335, AKOS016357532, DB-046338, NS00011953, Q27237045, 219-307-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCC=O)OCC=C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.5 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl propanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Inchi Key | XRFWKHVQMACVTA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Allyl propionic acid, 2-Propenyl propanoate, Allyl N-propionate, Allyl propanoate, Propanoic acid, 2-propen-1-yl ester, Propanoic acid, 2-propenyl ester, Propionic acid, allyl ester (8ci), Prop-2-en-1-yl propanoic acid, allyl n-propionate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl propionate |
| Kingdom | Organic compounds |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3 |
| Smiles | CCC(=O)OCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617