4-(1-Hydroxyethyl)-gamma-butanolactone
PubChem CID: 12664706
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| Compound Synonyms | 4-(1-hydroxyethyl)-gamma-butanolactone, 4-(1-hydroxyethyl)oxolan-2-one, 3-(1-hydroxyethyl)butanolide, CHEBI:87296, SDQNMZALKPBELF-UHFFFAOYSA-N, 4-(1-Hydroxyethyl)-.gamma.-Butyrolactone, Q27159501 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1-hydroxyethyl)oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C6H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDQNMZALKPBELF-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 4-(1-Hydroxyethyl)-gamma-butanolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4737866 |
| Inchi | InChI=1S/C6H10O3/c1-4(7)5-2-6(8)9-3-5/h4-5,7H,2-3H2,1H3 |
| Smiles | CC(C1CC(=O)OC1)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients