(2Z)-4-hydroxy-3-methylbut-2-enal
PubChem CID: 12487266
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| Compound Synonyms | (2Z)-4-hydroxy-3-methylbut-2-enal, (Z)-4-hydroxy-3-methylbut-2-enal, 3-methyl-4-cis-hydroxy-2-butenal, SCHEMBL15604381, CHEBI:133364, DTXSID001343607, (Z)-4-hydroxy-3-methyl-2-butenal, (2Z)-4-Hydroxy-3-methyl-2-butenal, 519148-44-8 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Description | 3-methyl-4-cis-hydroxy-2-butenal, also known as (Z)-4-hydroxy-3-methyl-2-butenal, is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 3-methyl-4-cis-hydroxy-2-butenal is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methyl-4-cis-hydroxy-2-butenal can be found in a number of food items such as fennel, sorrel, savoy cabbage, and hickory nut, which makes 3-methyl-4-cis-hydroxy-2-butenal a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-4-hydroxy-3-methylbut-2-enal |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C5H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSHDRMLUCYMQOP-DJWKRKHSSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (2Z)-4-hydroxy-3-methylbut-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | 1.0 |
| Esol | -0.27832539999999995 |
| Inchi | InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2- |
| Smiles | C/C(=C/C=O)/CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients