2-Hexylfuran
PubChem CID: 77408
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| Compound Synonyms | 2-Hexylfuran, 3777-70-6, 2-n-Hexylfuran, Furan, 2-hexyl-, 2-Hexyl-Furan, SXY8B84U4G, EINECS 223-235-2, CHEBI:171966, DTXSID10191216, 2-hexyluran, 2-hexyl furan, MFCD00053134, UNII-SXY8B84U4G, SCHEMBL1514965, DTXCID20113707, AKOS025396822, AS-76716, CS-0451891, NS00030294, Q63395770, 223-235-2 |
|---|---|
| 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 | CCCCCCcccco5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Reported in roast chicken, roast lamb fat, roast peanut oil, roast guinea hen, fenugreek seed, cooked pork, coriander oil and used cooking fats. 2-Hexylfuran is found in many foods, some of which are fats and oils, animal foods, nuts, and herbs and spices. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hexylfuran |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | XBLCAKKYMZVLPU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Hexyl-furan, 2-n-Hexylfuran, Furan, 2-hexyl-, 2-Hexyl furan, 2-N-Hexylfuran, 2-hexylfuran, 2n-hexyl furan |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2-Hexylfuran |
| Kingdom | Organic compounds |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3 |
| Smiles | CCCCCCC1=CC=CO1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 2. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 3. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676 - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 5. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 6. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 7. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 8. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 9. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 10. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 11. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 12. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206