2-Pentenoic acid, 4-hydroxy-4-methyl-, (E)-
PubChem CID: 12734618
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| Compound Synonyms | 10208-72-7, (E)-4-hydroxy-4-methylpent-2-enoic acid, SCHEMBL15670362, SCHEMBL15670363, 2-Pentenoic acid, 4-hydroxy-4-methyl-, (E)- |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-hydroxy-4-methylpent-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C6H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDFAAQLHHBQRPO-ONEGZZNKSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.721 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.112 |
| Compound Name | 2-Pentenoic acid, 4-hydroxy-4-methyl-, (E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.4833866 |
| Inchi | InChI=1S/C6H10O3/c1-6(2,9)4-3-5(7)8/h3-4,9H,1-2H3,(H,7,8)/b4-3+ |
| Smiles | CC(C)(/C=C/C(=O)O)O |
| Nring | 0.0 |
| 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