5-Ethoxydihydro-2(3H)-furanone
PubChem CID: 356063
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| Compound Synonyms | 5-ethoxyoxolan-2-one, 5-Ethoxydihydro-2(3H)-furanone, 932-85-4, 2(3H)-Furanone, 5-ethoxydihydro-, 5-Ethoxy-4,5-dihydro-2(3H)furanone, NSC611096, 5-Ethoxy-4,5-dihydro-2(3H)-furanone, 4-Ethoxy-g-butyrolactone, .gamma.-Ethoxybutyrolactone, SCHEMBL2317576, 4-Ethoxy-.gamma.-butyrolactone, CHEBI:87307, 5-Ethoxydihydrofuran-2(3H)-one, DTXSID40326716, laquo gammaRaquo -ethoxybutyrolactone, NSC-611096, 4-Ethoxy-laquo gammaRaquo -butyrolactone, 4-Ethoxy-4-hydroxybutyric acid g-lactone, Q27159514, Butanoic acid, 4-oxo-, ethyl hemiacetal, .gamma.-lactone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCOCCCC=O)O5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethoxyoxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGFKJRWDZOGFEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-Ethoxy-4-hydroxybutyric acid g-lactone, 4-Ethoxy-g-butyrolactone, 4-Ethoxy-laquo gammaraquo -butyrolactone, 5-Ethoxydihydro-2(3H)-furanone, Laquo gammaraquo -ethoxybutyrolactone, 4-Ethoxy-γ-butyrolactone, 5-ethoxy-4,5-dihydro-2(3h)furanone |
| Esol Class | Very soluble |
| Functional Groups | COC1CCC(=O)O1 |
| Compound Name | 5-Ethoxydihydro-2(3H)-furanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| 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 | -0.8676866000000001 |
| Inchi | InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3 |
| Smiles | CCOC1CCC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all