Showing metabocard for (E)-2-octenal (BMDB0096098)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:10 UTC
Update Date2020-04-22 18:56:03 UTC
BMDB IDBMDB0096098
Secondary Accession Numbers
  • BMDB96098
Metabolite Identification
Common Name(E)-2-octenal
Description(E)-2-octenal, also known as 2-octen-1-al or (2E)-oct-2-enal, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review very few articles have been published on (E)-2-octenal.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Octen-1-alChEBI
2-OctenalChEBI
Oct-2-en-1-alChEBI
(2E)-Oct-2-enalHMDB
(e)-2-Octen-1-alHMDB
(e)-Oct-2-enalHMDB
2-(e)-OctenalHMDB
2-trans-OctenalHMDB
Oct-(e)-2-enalHMDB
Oct-2(e)-enalHMDB
Octene-1-oxideHMDB
trans-2-Octen-1-alHMDB
trans-2-OctenalHMDB
trans-Oct-2-enalHMDB
trans-Octen-2-alHMDB
2-Octenal, (e)-isomerHMDB
2-Octenal, (Z)-isomerHMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Nameoct-2-enal
Traditional Name2-octenal
CAS Registry NumberNot Available
SMILES
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChI KeyLVBXEMGDVWVTGY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.92ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013809
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004121
KNApSAcK IDC00029316
Chemspider ID16014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16900
PDB IDNot Available
ChEBI ID61725
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available