Crotonaldehyde, (2Z)-
PubChem CID: 643950
Connections displayed (default: 10).
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| Compound Synonyms | cis-Crotonaldehyde, (Z)-Crotonaldehyde, (Z)-but-2-enal, 15798-64-8, 2-Butenal, (Z)-, (cis)-Crotonaldehyde, 2-Butenal, (2Z)-, RB9WCA91QT, (2Z)-but-2-enal, CROTONALDEHYDE, (2Z)-, DTXSID10873005, CROTONALDEHYDE Z-FORM [MI], (E)-2-Butenal, (Z)-2-Butenal, C4H6O, (2Z)-2-Butenal, Crotonaldehyde, (Z)-, UNII-RB9WCA91QT, NSC-56354, (cis)-2-butenal, 4170-30-3, (2Z)-crotonaldehyde, (cis)-but-2-enal, .beta.-Methyl acrolein, CROTONALDEHYDE Z-FORM, DTXCID50820518, NSC56354, NS00006271, Q27288042 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 5.0 |
| Description | (e)-2-butenal, also known as (cis)-crotonaldehyde or (E)-crotonaldehyde (iupac), is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position (e)-2-butenal is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-2-butenal is a flower tasting compound found in fruits, garden tomato, and potato, which makes (e)-2-butenal a potential biomarker for the consumption of these food products (e)-2-butenal can be found primarily in feces and saliva. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 45.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-but-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C4H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLUCVPSAIODCQM-IHWYPQMZSA-N |
| Fcsp3 | 0.25 |
| Logs | 0.463 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.394 |
| Compound Name | Crotonaldehyde, (2Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 70.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 70.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 70.09 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5550642000000001 |
| Inchi | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- |
| Smiles | C/C=C\C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all