4-Hydroxy-6-(2-hydroxypropyl)oxan-2-one
PubChem CID: 5316812
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| Compound Synonyms | 3,7-Dihydroxy-5-octanolide, 4-hydroxy-6-(2-hydroxypropyl)oxan-2-one, CHEBI:229002 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-6-(2-hydroxypropyl)oxan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C8H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIILKGUOIKILLM-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.247 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.913 |
| Compound Name | 4-Hydroxy-6-(2-hydroxypropyl)oxan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6242151999999999 |
| Inchi | InChI=1S/C8H14O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h5-7,9-10H,2-4H2,1H3 |
| Smiles | CC(CC1CC(CC(=O)O1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients