4,5-Dimethyldihydrofuran-2(3h)-one
PubChem CID: 248934
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| Compound Synonyms | 4,5-dimethyldihydrofuran-2(3h)-one, 6971-63-7, 4,5-dimethyloxolan-2-one, 4,5-Dimethyltetrahydrofuran-2-one, 2(3H)-Furanone, dihydro-4,5-dimethyl-, 3-Methyl-4-pentanolide, 4-Hydroxy-3-methylpentanoic acid lactone, NSC66595, MFCD24506520, SCHEMBL364043, DTXSID20290108, PXIPZIPSDBXFQR-UHFFFAOYSA-N, AC8330, NSC 66595, NSC-66595, 4,5-Dimethyldihydro-2(3H)-furanone, AKOS037655862, Dihydro-4,5-dimethyl-2(3H)-furanone, SY262129, 4,5-Dimethyl-4,5-dihydro-2(3H)-furanone |
|---|---|
| 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 | Lactones |
| Deep Smiles | O=COCCC5)C))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethyloxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | PXIPZIPSDBXFQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4,5-dimethyldihydro-2(3h)-furanone |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 4,5-Dimethyldihydrofuran-2(3h)-one |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O2/c1-4-3-6(7)8-5(4)2/h4-5H,3H2,1-2H3 |
| Smiles | CC1CC(=O)OC1C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477