4-Oxopentanal
PubChem CID: 164702
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| Compound Synonyms | 4-Oxopentanal, 626-96-0, Levulinaldehyde, Pentanal, 4-oxo-, 4-oxo-pentanal, 1,4-pentanedione, BL58BK264G, MFCD12545900, UNII-BL58BK264G, CHEBI:87363, DTXSID60211655, Lavulinaldehyd, 2,5-pentanedione, Levulinaldehyde, 3-Acetyl-1-propanal, 4-Ketovaleraldehyde, 5-Oxo-2-pentanone, Levulinic aldehyde, pentane-2,5-dione, QUINACRINE_met029, SCHEMBL301539, HYDROXYCHLOROQUINE_met049, DTXCID90134146, KEHNRUNQZGRQHU-UHFFFAOYSA-N, AAA62696, AKOS022632592, AS-77767, SY282411, P17049, Q26841304 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-oxopentanal |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C5H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEHNRUNQZGRQHU-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | 0.319 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.268 |
| Compound Name | 4-Oxopentanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.17197460000000014 |
| Inchi | InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3 |
| Smiles | CC(=O)CCC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients