(2E)-4-hydroxy-2-methylbut-2-enoic acid
PubChem CID: 13855819
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| Compound Synonyms | 28127-66-4, (2E)-4-hydroxy-2-methylbut-2-enoic acid, SCHEMBL21943, SCHEMBL1076974, AKOS006375858, (e)-4-hydroxy-2-methyl-2-butenoic acid, (E)-4-hydroxy-2-methylbut-2-enoic acid, EN300-2956177, 2-Butenoic acid, 4-hydroxy-2-methyl-, (E)- (9CI), 893-237-1 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 115.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-hydroxy-2-methylbut-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCQCQZXQBYAHBZ-DUXPYHPUSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.072 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.793 |
| Compound Name | (2E)-4-hydroxy-2-methylbut-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.2641191999999999 |
| Inchi | InChI=1S/C5H8O3/c1-4(2-3-6)5(7)8/h2,6H,3H2,1H3,(H,7,8)/b4-2+ |
| Smiles | C/C(=C\CO)/C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients