2-Methyltetrahydrofuran-3-one
PubChem CID: 18522
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| Compound Synonyms | 2-METHYLTETRAHYDROFURAN-3-ONE, 3188-00-9, 2-Methyloxolan-3-one, 2-Methyltetrahydro-3-furanone, 2-Methyl tetrahydro-3-furanone, Tetrahydro-2-methylfuran-3-one, 3(2H)-Furanone, dihydro-2-methyl-, coffee furanone, Dihydro-2-methyl-3(2H)-furanone, Dihydro-2-methyl-3-furanone, 2-Methyl-3-oxotetrahydrofuran, FEMA No. 3373, 2-Methyl-3-ketotetrahydrofuran, 2-Methyl-4,5-dihydro-3(2H)-furanone, BRN 1341334, 2-Methyldihydrofuran-3(2H)-one, EINECS 221-685-4, 2-methyl-3-tetrahydrofuranone, DTXSID9047677, UNII-I3703CL967, MFCD00010423, 2-methyldihydrofuran-3-one, I3703CL967, 4,5-dihydro-2-methylfuran-3(2H)-one, 2-Methyl-3-oxo-tetrahydrofuran, Tetrahydro-2-methyl-3-furanone, DTXCID7027677, FCWYQRVIQDNGBI-UHFFFAOYSA-, FEMA 3373, 2-Methyl-3(2H)-dihydrofuranone, Dihyro-2-methyl-3(2H)-furanone, 5-17-09-00023 (Beilstein Handbook Reference), 2-Methyl-4,5-dihydro-furan-3-one, 2-Methyl-dihydro-(2H)-furan-3-one, (+/-)-2-METHYLTETRAHYDROFURAN-3-ONE, 2-METHYLTETRAHYDROFURAN-3-ONE [FHFI], 2-METHYLTETRAHYDROFURAN-3-ONE, (+/-)-, 2-Methyl-2H-furan-3-one, 2-Methyltetrhydro-3-furanone, SCHEMBL183398, CHEMBL3188615, 2-Methyltetrahydrofuran-3-ketone, CHEBI:173339, 2-Methyldihydro-3(2H)-furanone #, Tox21_302600, s6274, 2-Methyltetrahydro-3-furanone, 98%, AKOS015842741, AC-8268, CS-W011324, HY-W010608, NCGC00256784-01, PD124016, SY001818, CAS-3188-00-9, DB-003305, 2-Methyltetrahydrofuran-3-one, >=97%, FG, M1055, NS00022044, EN300-114906, O10840, 2-Methyltetrahydrofuran-3-one, natural, 97%, FG, Q3885889, Z1255390591, 221-685-4 |
|---|---|
| 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=CCCOC5C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Dihydrofurans |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | OC1CCOC1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03181 |
| Iupac Name | 2-methyloxolan-3-one |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Scaffold Graph Node Bond Level | O=C1CCOC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCWYQRVIQDNGBI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | 0.579 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | -0.543 |
| Synonyms | FEMA 3373, Tetrahydro-2-methyl-3-furanone, tetrahydro-2-Methyl-3-furanone, Coffee furanone, Dihydro-2-methyl-3(2H)-furanone, 2-Methyl-2H-furan-3-one, 2-Methyl-3-ketotetrahydrofuran, 2-Methyl-3-oxotetrahydrofuran, 2-Methyldihydrofuran-3(2H)-one, 2-Methyldihydrofuran-3-one, 2-Methyloxolan-3-one, 2-Methyltetrahydrofuran-3-ketone, Dihydro-2-methyl-3-furanone, 2-methyltetra-hydrofuran-3-one, 2-methyltetrahydro-furan-3-one, 2-methyltetrahydrofuran-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC |
| Compound Name | 2-Methyltetrahydrofuran-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.47962539999999987 |
| Inchi | InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 |
| Smiles | CC1C(=O)CCO1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanones |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 7. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 8. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304 - 9. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698053 - 10. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655 - 14. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697860