Allyl octanoate
PubChem CID: 20219
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| Compound Synonyms | Allyl octanoate, Allyl caprylate, 4230-97-1, 2-Propenyl octanoate, prop-2-enyl octanoate, Octanoic acid, 2-propenyl ester, Allyl octylate, 2-Propenyl octylate, OCTANOIC ACID, ALLYL ESTER, Octanoic acid, 2-propen-1-yl ester, prop-2-en-1-yl octanoate, Allyl n-octanoate, FEMA No. 2037, EINECS 224-184-9, AllOCOHep, UNII-17ZH17CKME, Allyl n-caprylate, 17ZH17CKME, NSC 32645, BRN 1768774, AI3-36007, NSC-32645, ALLYL OCTANOATE [FHFI], DTXSID9063370, 3-02-00-00795 (Beilstein Handbook Reference), Allylcaprylate, FEMA 2037, Allyl octanoate, >=99%, SCHEMBL126629, WLN: 7VO2U1, CHEMBL2229586, DTXCID1040089, CHEBI:172058, NSC32645, LMFA07010748, DB-003581, NS00011947, Q27251951, 224-184-9 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCC=O)OCC=C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Imitation pineapple flavour |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl octanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Inchi Key | PZGMUSDNQDCNAG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-Propenyl octanoate, 2-Propenyl octylate, Allocohep, Allyl caprylate, Allyl n-caprylate, Allyl n-octanoate, Allyl octanoate, Allyl octylate, FEMA 2037, Octanoic acid, 2-propen-1-yl ester, Octanoic acid, 2-propenyl ester, Octanoic acid, allyl ester, 2-Propenyl octanoic acid, Allyl N-caprylate, Allyl N-octanoate, allyl octanoate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl octanoate |
| Kingdom | Organic compounds |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| 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/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3 |
| Smiles | CCCCCCCC(=O)OCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248