2,5-Dimethyl-3(2H)-furanone
PubChem CID: 85730
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| Compound Synonyms | 2,5-Dimethyl-3(2H)-furanone, 14400-67-0, 2,5-Dimethylfuran-3(2H)-one, 3(2H)-Furanone, 2,5-dimethyl-, 2,5-dimethylfuran-3-one, 2,5-Dimethyl-2,3-dihydrofuran-3-one, mango furanone, FEMA 4101, 73O869QGB2, EINECS 238-365-5, 2,5-Dimethyl-3(2H)-furanone (natural), 149310-61-2, FEMA NO. 4101, DTXSID40864502, 2H-Furan-3-one, 2,5-dimethyl, 2,5-DIMETHYL-3(2H)-FURANONE [FHFI], (+/-)-2,5-DIMETHYL-3(2H)-FURANONE, 2,5-DIMETHYL-3(2H)-FURANONE, (+/-)-, UNII-73O869QGB2, 2,5-dimethyl-2H-furan-3-one, MFCD00052571, 2,5-dimethyluran-3-one, 2,5-dimethyl-furan-3-one, 2,5-Dimethyl-(2H)furanone, 2,5dimethyl-3(3h)-furanone, SCHEMBL1114753, 2,5-dimethyl-3(3h)-furanone, ASOSVCXGWPDUGN-UHFFFAOYSA-, DTXCID40813010, 2,5-dimethyl-3(2 H)-furanone, CHEBI:173375, s6298, AKOS006227610, CS-W011269, HY-W010553, SB60956, PD123999, TS-01561, 2,5-Dimethyl-3(2H)-furanone, AldrichCPR, DB-042712, D3795, NS00055438, D90227, EN300-332607, Q27266196, Z1201618283, InChI=1/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3, 238-365-5 |
|---|---|
| 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 |
| Np Classifier Class | 4-pyrone derivatives |
| Deep Smiles | CC=CC=O)CO5)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCOC1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylfuran-3-one |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1C=COC1 |
| Inchi Key | ASOSVCXGWPDUGN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,5-Dimethyl-furan-3-one, 2,5-Dimethylfuran-3(2H)-one, 2H-Furan-3-one, 2,5-dimethyl, 2,5-dimethyl-3(2h)-furanone |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)CO1 |
| Compound Name | 2,5-Dimethyl-3(2H)-furanone |
| Kingdom | Organic compounds |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| 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 |
| Inchi | InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3 |
| Smiles | CC1C(=O)C=C(O1)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933