2-Pentanoylfuran
PubChem CID: 231325
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| Compound Synonyms | 3194-17-0, 2-Pentanoylfuran, 1-(furan-2-yl)pentan-1-one, 2-Valerylfuran, 1-(2-Furyl)pentan-1-one, butyl 2-furyl ketone, 1-(2-Furanyl)-1-pentanone, 2-Pentanoylfuran [FHFI], 1-Pentanone, 1-(2-furanyl)-, NSC-27359, 1-Pentanone, 1-(2-furyl)-, 2-Valeroylfuran, Butyl furyl ketone, UNII-B3CNH05Z42, 1-(2-Furyl)-1-pentanone, B3CNH05Z42, DTXSID90185779, 2-Pentanoyl furan, 2-valeryl furan, NSC27359, MFCD00053147, 1-(uran-2-yl)pentan-1-one, SCHEMBL3507027, 1-(2-Furyl)-1-pentanone #, 1-(furan-2-yl)-pentan-1-one, DTXCID80108270, CHEBI:179250, AKOS010980398, AS-58921, DB-225546, NS00122073, N14288, Q27274309 |
|---|---|
| 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 |
| Deep Smiles | CCCCC=O)cccco5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Volatile constituent of rice smoke flavouring and roast beef. 1-(2-Furanyl)-1-pentanone is found in animal foods. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-yl)pentan-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | HTOZHTBIOGGHDJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-(2-furyl)-1-pentanone, 1-Pentanone, 1-(2-furanyl)-, 2-Pentanoylfuran, 2-Valeroylfuran, Butyl furyl ketone, 1-(2-Furyl)-1-pentanone, butyl furyl ketone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, coc |
| Compound Name | 2-Pentanoylfuran |
| Kingdom | Organic compounds |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| 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/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3 |
| Smiles | CCCCC(=O)C1=CC=CO1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408