2-Pentylfuran
PubChem CID: 19602
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| Compound Synonyms | 2-PENTYLFURAN, 3777-69-3, 2-Amylfuran, 2-n-Pentylfuran, Furan, 2-pentyl-, Furan, pentyl-, PENTYLFURAN, FEMA No. 3317, 2-Pentylfuran (natural), 2-pentylfurane, 6I0QAJ1JZQ, 2-pentyl-furan, EINECS 223-234-7, BRN 0107854, CCRIS 8807, DTXSID9047679, CHEBI:89197, 2-PENTYLFURAN [FHFI], DTXCID7027679, FEMA 3317, 5-17-01-00390 (Beilstein Handbook Reference), 64079-01-2, 2-(N-Pentyl)furan, UNII-6I0QAJ1JZQ, MFCD00036497, 2nPentylfuran, 2Amylfuran, 2(nPentyl)furan, Furan, 2pentyl, 2-Pentylfuran, 2-Amylfuran, 2-n-Pentylfuran, Dihydro-5-pentyl-2(hydro)-furan, Furane, 2-pentyl, AMYLFURAN, 2Pentylfuran (natural), 2-Amylfuran, 2-Pentyl furan, Amyl furan (2-Pentyl furan), SCHEMBL221257, CHEMBL3182720, 2-Pentylfuran, >=98%, FG, 2-Pentylfuran, analytical standard, HY-N7398, Tox21_303542, s9334, AKOS015913798, SB61015, NCGC00257337-01, BS-22948, PD144438, CAS-3777-69-3, DB-003325, CS-0119428, NS00011970, P1209, 2-Pentylfuran 100 microg/mL in Acetonitrile, 2-Pentylfuran, natural (US), >=97%, FG, H11330, EN300-7399562, Q27161382, Z1255423587, 223-234-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | CCCCCcccco5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | 2-pentylfuran is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-pentylfuran is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-pentylfuran is a beany, butter, and earthy tasting compound and can be found in a number of food items such as yellow bell pepper, pepper (c. annuum), nuts, and watermelon, which makes 2-pentylfuran a potential biomarker for the consumption of these food products. 2-pentylfuran can be found primarily in feces, saliva, and urine. 2-pentylfuran exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, P04792 |
| Iupac Name | 2-pentylfuran |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVBAUDVGOFCUSG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.658 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.732 |
| Synonyms | 2-Amylfuran, 2-N-Pentylfuran, 2-Pentyl-furan, 2-Pentylfurane, FEMA 3317, Amyl furan (2-pentyl furan), Furane, 2-pentyl, Pentylfuran, 2-amyl furan, 2-amylfuran, 2-n-pentylfuran, 2-penthyl furan, 2-pentyl-furan, 2-pentyl-furane, 2-pentylfuran, pentylfuran, 2- |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2-Pentylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| 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 |
| Esol | -3.108702 |
| Inchi | InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 |
| Smiles | CCCCCC1=CC=CO1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
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