4-Hydroxy-5-pentyl-dihydro-furan-2-one
PubChem CID: 5317206
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| Compound Synonyms | SCHEMBL4661590, NVARDNCEKDHHJR-UHFFFAOYSA-N, 4-hydroxy-5-pentyl-dihydro-furan-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-5-pentyloxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C9H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NVARDNCEKDHHJR-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-Hydroxy-5-pentyl-dihydro-furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 172.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 172.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6580888 |
| Inchi | InChI=1S/C9H16O3/c1-2-3-4-5-8-7(10)6-9(11)12-8/h7-8,10H,2-6H2,1H3 |
| Smiles | CCCCCC1C(CC(=O)O1)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Thelungiana (Plant) Rel Props:Source_db:cmaup_ingredients