2,4-Hexadienal, (2E,4Z)-
PubChem CID: 643949
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| Compound Synonyms | 2,4-Hexadienal, (2E,4Z)-, 53398-76-8, (E,Z)-2,4-Hexadienal, trans,cis-2,4-Hexandienal, 2,4-Hexadienal, (E,Z)-, PZH36QTK6N, (2E,4Z)-hexa-2,4-dienal, DTXSID70886050, TRANS,CIS-2,4-HEXADIENAL, TRANS-2,CIS-4-HEXADIENAL, HEXADIENAL, 2,4-(TRANS, CIS), UNII-PZH36QTK6N, Hexa-trans-2-cis-4-dien-1-al, DTXCID701025400, NSC16184, NSC68096, InChI=1/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2-,5-4 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Hexa-trans-2-cis-4-dien-1-al is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Hexa-trans-2-cis-4-dien-1-al is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hexa-trans-2-cis-4-dien-1-al can be found in tea, which makes hexa-trans-2-cis-4-dien-1-al a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4Z)-hexa-2,4-dienal |
| Nih Violation | True |
| Class | Organooxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbonyl compounds |
| Molecular Formula | C6H8O |
| Inchi Key | BATOPAZDIZEVQF-AWYLAFAOSA-N |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2,4-Hexadienal, (2E,4Z)- |
| Kingdom | Organic compounds |
| Exact Mass | 96.0575 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 96.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 96.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2-,5-4+ |
| Smiles | C/C=C\C=C\C=O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Medium-chain aldehydes |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all