2-Hexenal, (2Z)-
PubChem CID: 6428782
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| Compound Synonyms | cis-2-hexenal, (Z)-2-hexenal, (Z)-hex-2-enal, 16635-54-4, 2-Hexenal, (2Z)-, (2Z)-2-Hexenal, 2-Hexenal, (Z)-, 2-Hexenal (cis), (2Z)-hex-2-enal, alpha-beta-cis-Hexen-1-al, KX1W9X5P0E, DTXSID00274168, .ALPHA.-.BETA.-CIS-HEXEN-1-AL, UNII-KX1W9X5P0E, 3-cis-hexenal, (2Z)-hexenal, (Z)-hex-2-en-1-al, CHEBI:18554, DTXCID70196565, .ALPHA-BETA.-CIS-HEXEN-1-AL, AKOS006229286, Q27282473, 827-115-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCC/C=CC=O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Fruit flavour/aroma constituent |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.599 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-hex-2-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBDOYVRWFFCFHM-PLNGDYQASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.535 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.008 |
| Synonyms | (Z)-2-Hexenal, cis-2-Hexenal, (Z)-Hex-2-en-1-al, (Z)-Hex-2-enal, (z)-2-hexenai, (z)-2-hexenal, (z)-hex-2-enal, (z)hex-2-enal, cis-2-hexenal, cis-hex-2-enal |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC=O |
| Compound Name | 2-Hexenal, (2Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.2080989999999998 |
| Inchi | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4- |
| Smiles | CCC/C=C\C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
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