2-(Carboxyethoxy)propanal
PubChem CID: 91828202
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| Compound Synonyms | 2-(carboxyethoxy)propanal, CHEBI:87268, 2-[(1-oxopropan-2-yl)oxy]propanoic acid, 2-((1-oxopropan-2-yl)oxy)propanoic acid, SCHEMBL23829912, 2-(1-oxopropan-2-yloxy)propanoic acid, Q27159475 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1-oxopropan-2-yloxy)propanoic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C6H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXTAAGVROLGXED-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-(Carboxyethoxy)propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.058 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 146.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 146.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4883803999999998 |
| Inchi | InChI=1S/C6H10O4/c1-4(3-7)10-5(2)6(8)9/h3-5H,1-2H3,(H,8,9) |
| Smiles | CC(C=O)OC(C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients