3-Hexenal, (3Z)-
PubChem CID: 643941
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| Compound Synonyms | cis-3-Hexenal, 6789-80-6, (Z)-Hex-3-enal, (Z)-3-HEXENAL, 3-Hexenal, (3Z)-, 3-Hexenal, (Z)-, 3-(Z)-Hexenal, 3-Hexenal, cis-, (3Z)-Hexenal, FEMA No. 2561, (3Z)-3-Hexenal, (3Z)-hex-3-enal, FEMA 2561, (Z)-3-hexen-1-al, cis-beta,gamma-Hexylenic aldehyde, 3Z-hexenal, EINECS 229-854-4, Hex-cis-3-enal, BRN 1720171, 6V54TKA96C, (Z)-3-hexanal, CIS-3-HEXENAL [FHFI], CHEBI:23292, DTXSID30884335, hex-3-enal, FEMA NO. 3923, Z-, cis-3-Hexenal Solution (~50% in Triacetin), 4-01-00-03469 (Beilstein Handbook Reference), UNII-6V54TKA96C, cis3Hexen1al, 3Hexenal, cis, cis-hex-3-enal, Z-3-hexenal, (Z)Hex3enal, 3(Z)Hexenal, (Z)-Hex-3enal, 3Hexenal, (Z), 3Z-Hexen-1-al, 3Hexenal, (3Z), cisbeta,gammaHexylenic aldehyde, DTXCID30912021, LMFA06000110, (Z)-hex-3-enal, 50% in triacetin, 3Z-Hexen-1-al (50% in triacetin), AKOS022632572, cis-.beta.,.gamma.-Hexylenic aldehyde, FH00571, NS00081303, cis-3-Hexenal - stabilised: 50% in triacetin, G86358, Q158587, (3Z)-3-Hexenal, (Z)-3-Hexenal, (Z)-Hex-3-enal, 3-(Z)-Hexenal, , 229-854-4 |
|---|---|
| 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 | CC/C=CCC=O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | (Z)-3-Hexenal is a flavouring ingredient. It is found in many foods, some of which are: apple, cucumber, grape, banana, raspberry, strawberry, black tea and tomato. |
| 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-3-enal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXANMBISFKBPEX-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.661 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.741 |
| Synonyms | (3Z)-3-Hexenal, (3Z)-Hexenal, (Z)-3-Hexen-1-al, (Z)-3-Hexenal, (Z)-Hex-3-enal, (Z)-Hex-3enal, 3-(Z)-Hexenal, 3-Hexenal, (3Z)-, 3-Hexenal, (Z)-, cis-3-Hexenal, FEMA 2561, Hex-cis-3-enal, (e)-2-Hexanal, e-2-Hexanal, Caproic aldehyde, Capronaldehyde, Hexanal, N-Hexanal, Hexanaldehyde, 3-Hexenal, (z)-3-hexenal, (z)-3hexenal, (z)-hex-3-enal, beta-gamma-hexenal, cis-3-hexenal |
| Substituent Name | Medium-chain aldehyde, Alpha-hydrogen aldehyde, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC=O |
| Compound Name | 3-Hexenal, (3Z)- |
| 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 | -0.962399 |
| Inchi | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3- |
| Smiles | CC/C=C\CC=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 |
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