5-Ethyl-2-furaldehyde
PubChem CID: 89989
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| Compound Synonyms | 5-Ethyl-2-furaldehyde, 23074-10-4, 5-ethylfuran-2-carbaldehyde, 2-Furancarboxaldehyde, 5-ethyl-, 5-Ethyl-furan-2-carbaldehyde, 5-Ethylfurfural, EINECS 245-411-8, MFCD00030605, DTXSID80177643, 5-ethylfuran-2-carboxaldehyde, 2-Furancarboxaldehyde,5-ethyl-, 5-ethylfurfuraldehyde, YYH2MYA6S7, 2-Furaldehyde, 5-ethyl-, 5-ethyl-2-furancarboxaldehyde, SCHEMBL157526, 5-Ethyl-2-furaldehyde, 98%, DTXCID40100134, ALBB-021332, GEO-01349, AKOS000295601, FE03707, SB61437, AS-47636, DB-013053, CS-0204240, NS00027343, EN300-51261, F14735, Z274774406, 245-411-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | CCcccco5)C=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethylfuran-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | XADGZBXFWQHBDB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5-ethyl-furfural |
| Esol Class | Very soluble |
| Functional Groups | cC=O, coc |
| Compound Name | 5-Ethyl-2-furaldehyde |
| Exact Mass | 124.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 124.14 |
| 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/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3 |
| Smiles | CCC1=CC=C(O1)C=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205