2-Butenoic acid
PubChem CID: 19499
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| Compound Synonyms | 2-Butenoic acid, but-2-enoic acid, .alpha.-Crotonic acid, CH3CH=CHCOOH, Acrylic acid, 3-methyl-, DTXSID7027544, CHEBI:17217, Buta-1,2-diene-1,1-diol, 113192-18-0, UN 2823, alpha-butenic acid, CHEMBL3185203, DTXSID70764783, LMFA01030925, AKOS028109915, NS00077147, Q27102269 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CC=CC=O)O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 73.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04792, P19838 |
| Iupac Name | but-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDHQCZJRKDOVOX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.237 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.806 |
| Synonyms | 2-butenoic acid |
| Esol Class | Very soluble |
| Functional Groups | CC=CC(=O)O |
| Compound Name | 2-Butenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 86.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.761358 |
| Inchi | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) |
| Smiles | CC=CC(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Reference:ISBN:9788171360536 - 6. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all