3-Methylfuran
PubChem CID: 13587
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| Compound Synonyms | 3-METHYLFURAN, 930-27-8, Furan, 3-methyl-, 3-methylfurane, NSC 346905, 4-methylfuran, BRN 0104217, UNII-5R72A0440N, 3-methylfuran (stabilized with hq), MFCD00060134, 5R72A0440N, NSC-346905, CHEBI:172946, DTXSID10239228, 5-17-01-00330 (Beilstein Handbook Reference), 3-Methylfuran 100 microg/mL in Methanol, 3-methyl furan, 3-methyl-furan, 3-Methylfuran, AldrichCPR, DTXCID30161719, BBL103814, GEO-01834, NSC346905, STL557624, AKOS005255084, GS-0656, DB-016017, 3-Methylfuran (stabilised with Hydroquinone), M0939, NS00039517, EN300-88698, W18310, A844425, Q21099678, 618-895-7 |
|---|---|
| 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 |
| Deep Smiles | Cccocc5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylfuran |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | KJRRQXYWFQKJIP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-methylfuran |
| Esol Class | Very soluble |
| Functional Groups | coc |
| Compound Name | 3-Methylfuran |
| Exact Mass | 82.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 82.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 82.1 |
| 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/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 |
| Smiles | CC1=COC=C1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 2. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9770972795006