Crotonate
PubChem CID: 6971246
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| Compound Synonyms | crotonate, (E)-2-butenoate, 2-Butenoate, alpha-butenoate, alpha-crotonate, trans-crotonate, beta-methacrylate, 3-methylacrylate, (E)-crotonate, beta-methylacrylate, trans-2-butenoate, b-methylacrylic acid, trans-but-2-enoate, (2E)-but-2-enoate, (E)-but-2-enoate, CHEBI:35899, (2E)-2-butenoate, 3724-65-0, CHEBI:36258, LDHQCZJRKDOVOX-NSCUHMNNSA-M, A801782, A823581, Q27116612 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C4H5O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDHQCZJRKDOVOX-NSCUHMNNSA-M |
| Fcsp3 | 0.25 |
| Logs | 0.373 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.783 |
| Compound Name | Crotonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 85.029 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 85.029 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 85.08 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5048084000000002 |
| Inchi | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+ |
| Smiles | C/C=C/C(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Incana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients