3-Methyl-2(5H)-furanone
PubChem CID: 30945
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| Compound Synonyms | 3-Methyl-2(5H)-furanone, 22122-36-7, 3-Methylfuran-2(5H)-one, 4-methyl-2H-furan-5-one, 2(5H)-Furanone, 3-methyl-, 2-Methyl-2-butenolide, N9KXQ3851K, MFCD00191545, FEMA NO. 4902, DTXSID50176643, .alpha.-Methyl-.gamma.-crotonolactone, 2(5H)-Furanone, methyl-, UNII-N9KXQ3851K, 3-methyl-5H-furan-2-one, 2-Methyl-2-buten-4-olide, DTXCID2099134, VGHBEMPMIVEGJP-UHFFFAOYSA-, GEO-01823, AKOS015916280, SY051333, DB-008319, CS-0204540, M1078, T72100, 3-Methyl-2(5H)-furanone, technical grade, 90%, 4-Hydroxy-2-methyl-2-butenoic Acid gamma-Lactone, Q27284743, InChI=1/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3, 627-982-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | O=COCC=C5C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 124.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGHBEMPMIVEGJP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.347 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.323 |
| Synonyms | 3-methyl 2-(5h)-furanone, 3-methyl-2(5h)-furanone |
| Esol Class | Very soluble |
| Functional Groups | CC1=CCOC1=O |
| Compound Name | 3-Methyl-2(5H)-furanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 98.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 98.1 |
| 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 |
| Esol | -0.8199261999999999 |
| Inchi | InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3 |
| Smiles | CC1=CCOC1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700151 - 2. Outgoing r'ship
FOUND_INto/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849 - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106