Furfuryl octanoate
PubChem CID: 61985
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| Compound Synonyms | Furfuryl octanoate, furan-2-ylmethyl octanoate, 39252-03-4, Furfuryl caprylate, alpha-Furfuryl octanoate, 2-Furfuryl octanoate, Octanoic acid, 2-furanylmethyl ester, Octanoic acid, furfuryl ester, 2-Furanylmethyl octanoate, FEMA No. 3396, UNII-24FE04Z37C, 24FE04Z37C, EINECS 254-381-5, DTXSID8068171, FEMA 3396, .ALPHA.-FURFURYL OCTANOATE, .ALPHA.-FURFURYL OCTANOATE [FHFI], 2-Furylmethyl octanoate, uran-2-ylmethyl octanoate, 2-Furylmethyl octanoate #, octanoic acid furfuryl ester, SCHEMBL2395752, DTXCID8039617, CHEBI:174158, LMFA07010891, MFCD00209510, NS00022140, Q27253846, 254-381-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCC=O)OCcccco5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 192.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | furan-2-ylmethyl octanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | JNIWCVWKECYDSV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-Furanylmethyl octanoate, 2-Furfuryl octanoate, 2-Furylmethyl octanoate, Alpha-furfuryl octanoate, FEMA 3396, Furfuryl caprylate, Furfuryl octanoate, Octanoic acid, 2-furanylmethyl ester, Octanoic acid, furfuryl ester, Furfuryl octanoic acid, alpha-Furfuryl octanoate, furfuryl octanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, coc |
| Compound Name | Furfuryl octanoate |
| Kingdom | Organic compounds |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3 |
| Smiles | CCCCCCCC(=O)OCC1=CC=CO1 |
| 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 Acalypha Hispida (Plant) Rel Props:Reference:https://doi.org/10.3923/ip.2011.144.148