2-Butylfuran
PubChem CID: 20534
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| Compound Synonyms | 2-BUTYLFURAN, 4466-24-4, 2-n-Butylfuran, Furan, 2-butyl-, 2-n-Butyl furan, 2-butyl-furan, UNII-81JV9ZYK0D, 81JV9ZYK0D, EINECS 224-732-7, MFCD00047071, 2-BUTYLFURAN [FHFI], DTXSID8073340, FEMA NO. 4081, CHEBI:89750, NWZIYQNUCXUJJJ-UHFFFAOYSA-, 2-butyl furan, 2-n-Butylfuran, Furan, 2-butyl-, 2-Butylfuran, AldrichCPR, SCHEMBL256700, DTXCID3040350, AKOS025396869, PS-4850, SB60946, SY048490, 2-Butylfuran 100 microg/mL in Acetonitrile, B2412, CS-0152344, NS00022199, 2-Butylfuran 1000 microg/mL in Acetonitrile, D88935, EN300-7396471, Q27161938, 224-732-7 |
|---|---|
| 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 | CCCCcccco5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Constituent of numerous plant subspecies and cooked foods including chick pea and carob bean |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 71.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butylfuran |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWZIYQNUCXUJJJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.129 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.4 |
| Synonyms | 2-Butyl-furan, 2-n-BUTYL FURAN, Furan, 2-butyl-, 2-N-Butyl furan, 2-butylfuran, 2-n -butyl furan, 2-n-butyl furan |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2-Butylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| 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 | -2.788645711111111 |
| Inchi | InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 |
| Smiles | CCCCC1=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 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698101 - 2. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 4. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 6. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408