3-Hexenal
PubChem CID: 643139
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| Compound Synonyms | 3-Hexenal, (E)-Hex-3-enal, trans-3-Hexenal, 4440-65-7, 69112-21-6, 3-Hexenal, (E)-, hex-3-enal, 3-Hexenal, trans-, 3-Hexenal, (3E)-, (3E)-hex-3-enal, BS0QS8NC0S, (E)-3-hexen-1-al, (3e)-hexenal, BRN 1720172, (E)-3-Hexenal, 4-01-00-03469 (Beilstein Handbook Reference), EINECS 273-874-6, UNII-BS0QS8NC0S, 3-Hexenal (trans/cis mix), UNII-3300F8DZ5A, trans-hex-3-enal, EINECS 224-659-0, (3E)-3-hexenal, Hex-cis-3-en-1-al, 3-HEXENAL, TRANS, SCHEMBL11508487, CHEBI:20030, 3300F8DZ5A, DTXSID701317552, FEMA NO. 3923, E-, LMFA06000003, AKOS006283216, NS00012565, Q27274848 |
|---|---|
| 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=C/CC=O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Hex-cis-3-en-1-al, also known as (Z)-3-hexenal, 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. Thus, hex-cis-3-en-1-al is considered to be a fatty aldehyde lipid molecule. Hex-cis-3-en-1-al is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Hex-cis-3-en-1-al can be found in corn, highbush blueberry, and tea, which makes hex-cis-3-en-1-al a potential biomarker for the consumption of these food products. |
| 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 | (E)-hex-3-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXANMBISFKBPEX-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.271 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.134 |
| Synonyms | (Z)-3-Hexenal, 3-Hexenal, FEMA 3923, Hex-3-enal, 3-hexenal, trans-3-hexenal |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 3-Hexenal |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039 - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226 - 6. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all