(E)-4-acetyloxy-3-methylbut-2-enoic acid
PubChem CID: 11768832
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL8371952 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-acetyloxy-3-methylbut-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C7H10O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHRAOTZDMAXDKI-HWKANZROSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | 0.542 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.85 |
| Compound Name | (E)-4-acetyloxy-3-methylbut-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 158.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.9093486 |
| Inchi | InChI=1S/C7H10O4/c1-5(3-7(9)10)4-11-6(2)8/h3H,4H2,1-2H3,(H,9,10)/b5-3+ |
| Smiles | C/C(=C\C(=O)O)/COC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euchresta Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients