Furfuryl hexanoate
PubChem CID: 557222
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| Compound Synonyms | Furfuryl hexanoate, furan-2-ylmethyl hexanoate, 39252-02-3, Furfuryl n-hexanoate, (furan-2-yl)methyl hexanoate, DTXSID80339603, Furfuryl caproate, Hexanoic acid furfuryl ester, 2-Furylmethyl hexanoate #, SCHEMBL8579272, DTXCID80290684, AKOS006242784, NS00122150, Q63408798 |
|---|---|
| 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 | CCCCCC=O)OCcccco5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | furan-2-ylmethyl hexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | IBIDUABZZSJJNF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | furfuryl hexanoatae, furfuryl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, coc |
| Compound Name | Furfuryl hexanoate |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| 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/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3 |
| Smiles | CCCCCC(=O)OCC1=CC=CO1 |
| 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 Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573 - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643819 - 3. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643819