2-Phenyl-2-butenal
PubChem CID: 6429333
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-PHENYL-2-BUTENAL, (E)-2-phenylbut-2-enal, 2-Phenylbutenal, 2-Phenylcrotonaldehyde, 4411-89-6, alpha-Phenylcrotonaldehyde, (E)-2-Phenylcrotonaldehyde, 2-Phenyl-2-butenal, (2E)-, 2-Butenal, 2-phenyl, alpha-Ethylidenebenzeneacetaldehyde, FEMA No. 3224, E-, N8EMO6YRV9, 55088-52-3, 54075-09-1, 2-phenylbut-2-enal, 2-Phenyl-2-buten-1-al, UNII-N8EMO6YRV9, Crotonaldehyde, 2-phenyl-, UNII-E8991Q8HSC, FEMA No. 3224, Phenylcrotonaldehyd, 2-Phenyl-2-butenal, (E)+(Z), EINECS 224-567-0, MFCD00053158, 2-Phenyl-Crotonaldehyde, Benzeneacetaldehyde, alpha-ethylidene-, (E)-, (2e)-2-phenyl-2-butenal, (2E)-2-phenylbut-2-enal, Benzeneacetaldehyde, alpha-ethylidene-, (alphaE)-, SCHEMBL950633, a-Ethylidene-Benzeneacetaldehyde, E8991Q8HSC, CHEBI:89904, FEMA 3224, 2-Phenyl-2-butenal,(E)+(Z), alpha -ethylidenbenzeneacetaldehyde, DYAOGZLLMZQVHY-MBXJOHMKSA-N, alpha-Ethylidene-Benzeneacetaldehyde, alpha -ethylidene-phenylacetaldehyde, a-Ethylidenebenzeneacetaldehyde, 9CI, EINECS 259-476-5, alpha -ethylidene benzene acetaldehyde, AKOS025396900, 2-Phenylacetaldehyde, alpha -ethylidene, NS00049278, Q27162088, BENZENEACETALDEHYDE, .ALPHA.-ETHYLIDENE-, (E)-, BENZENEACETALDEHYDE, .ALPHA.-ETHYLIDENE-, (.ALPHA.E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C/C=Ccccccc6))))))/C=O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylacetaldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-phenylbut-2-enal |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Subclass | Phenylacetaldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYAOGZLLMZQVHY-MBXJOHMKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.776 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.761 |
| Synonyms | (2Z)-2-Phenyl-2-butenal, &alpha, -ethylidenbenzeneacetaldehyde, &alpha, -ethylidene benzene acetaldehyde, &alpha, -ethylidene-phenylacetaldehyde, 2-Butenal, 2-phenyl, 2-Phenyl-2-buten-1-al, 2-Phenylacetaldehyde, &alpha, -ethylidene, 2-phenylbut-2-enal, 2-Phenylbutenal, 2-Phenylcrotonaldehyde, a-Ethylidenebenzeneacetaldehyde, 9CI, Alpha-ethylidenebenzeneacetaldehyde, Alpha-phenylcrotonaldehyde, Benzeneacetaldehyde, a-ethylidene-, Benzeneacetaldehyde, alpha-ethylidene-, Crotonaldehyde, 2-phenyl-, FEMA 3224, 1-amino-propane-1,3-dicarboxylate, 1-amino-propane-1,3-dicarboxylic acid, 1-Aminopropane-1,3-dicarboxylate, 1ftj, 1xff, 2-Aminoglutarate, 2-Aminopentanedioate, 2-Aminopentanedioic acid, 2-Phenyl-crotonaldehyde, 2-Phenylacetaldehyde, alpha -ethylidene, A-aminoglutarate, A-aminoglutaric acid, a-Ethylidene-benzeneacetaldehyde, A-glutamate, A-glutamic acid, Acidum glutamicum, Acidum glutaminicum, Aciglut, alpha -Ethylidenbenzeneacetaldehyde, alpha -Ethylidene benzene acetaldehyde, alpha -Ethylidene-phenylacetaldehyde, Alpha-aminoglutarate, Alpha-aminoglutaric acid, Alpha-aminoglutaric acid (van), alpha-Ethylidene-benzeneacetaldehyde, Alpha-glutamate, Alpha-glutamic acid, Alpha-l-glutamic acid polymer, Aminoglutarate, Aminoglutaric acid, D-glutamiensuur, GLT, Glusate, GLUT, Glutacid, Glutamic acid, Glutamic acid (H-3), Glutamic acid (l-glutamic acid), Glutamic acid (van), Glutamic acid [usan:inn], Glutamic acid polymer, Glutamic acid, l-, peptides, Glutamicol, Glutamidex, Glutaminate, Glutaminic acid (van), Gulutamine, Gulutamine (usp), L-glutamic acid (jan), L-glutamic acid, homopolymer, L-Glutamic acid, homopolymer (9CI), L-glutaminate, Poly-l-glutamate, Poly(alpha-l-glutamic acid), Polyglutamic acid, Sodium glutamate (l-glutamic acid), 2-Phenylbut-2-enal, a-Ethylidenebenzeneacetaldehyde, 9ci, alpha-Ethylidenebenzeneacetaldehyde, alpha-Phenylcrotonaldehyde, 2-phenyl-2-butenal |
| Substituent Name | Phenylpropene, Phenylacetaldehyde, Styrene, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C(C=O)=CC |
| Compound Name | 2-Phenyl-2-butenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 146.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3914081636363638 |
| Inchi | InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2- |
| Smiles | C/C=C(/C=O)\C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylacetaldehydes |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 6. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245 - 13. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all