Oct-2-enal
PubChem CID: 16900
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| Compound Synonyms | 2-OCTENAL, oct-2-enal, 2363-89-5, oct-2-en-1-al, CHEBI:61725, OCTENAL, 2-(E)-octenal, oct-(e)-2-enal, Oct-2(E)-enal, DTXSID0062349, n-Oct-2-enal, (Z)-2-octen-1-al, Epitope ID:143639, AKOS025243624, DB-120366, DB-314229, NS00083636, Q27131344, 219-115-4 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Oct-2-en-1-al, also known as 2-octenal or oct-(E)-2-enal, 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. Oct-2-en-1-al is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Oct-2-en-1-al can be found in black walnut and burdock, which makes oct-2-en-1-al a potential biomarker for the consumption of these food products. Oct-2-en-1-al can be found primarily in feces and urine. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oct-2-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 2.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C8H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVBXEMGDVWVTGY-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.317 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.34 |
| Synonyms | 2-Octen-1-al, 2-Octenal, Oct-2-en-1-al, (2E)-Oct-2-enal, (e)-2-Octen-1-al, (e)-Oct-2-enal, 2-(e)-Octenal, 2-trans-Octenal, Oct-(e)-2-enal, Oct-2(e)-enal, Octene-1-oxide, trans-2-Octen-1-al, trans-2-Octenal, trans-Oct-2-enal, trans-Octen-2-al, 2-Octenal, (e)-isomer, 2-Octenal, (Z)-isomer |
| Compound Name | Oct-2-enal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.9367337999999998 |
| Inchi | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3 |
| Smiles | CCCCCC=CC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Medium-chain aldehydes |
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FOUND_INto/from Abies Nigra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alpinia Nigra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
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FOUND_INto/from Holigarna Nigra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Juglans Cinerea (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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