Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:03:18 UTC
Update Date2021-09-24 05:03:18 UTC
HMDB IDHMDB0303841
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Z)-1,5-octadien-3-one
Description(5Z)-octa-1,5-dien-3-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Based on a literature review very few articles have been published on (5Z)-octa-1,5-dien-3-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H12O
Average Molecular Weight124.183
Monoisotopic Molecular Weight124.088815006
IUPAC Name(5Z)-octa-1,5-dien-3-one
Traditional Name(5Z)-octa-1,5-dien-3-one
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])CC(=O)C=C
InChI Identifier
InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5-
InChI KeyVWYBQOFZVSNDAW-WAYWQWQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.97ALOGPS
logP2.53ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)16.8ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability14.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+130.35632859911
AllCCS[M+H-H2O]+126.0132859911
AllCCS[M+Na]+135.58132859911
AllCCS[M+NH4]+134.41132859911
AllCCS[M-H]-130.92732859911
AllCCS[M+Na-2H]-133.56132859911
AllCCS[M+HCOO]-136.50832859911
DeepCCS[M+H]+134.88430932474
DeepCCS[M-H]-132.54130932474
DeepCCS[M-2H]-167.9130932474
DeepCCS[M+Na]+142.33730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-1,5-octadien-3-one,1TMS,isomer #1C=CC(=C/C=C\CC)O[Si](C)(C)C1256.6Semi standard non polar33892256
(Z)-1,5-octadien-3-one,1TMS,isomer #1C=CC(=C/C=C\CC)O[Si](C)(C)C1201.6Standard non polar33892256
(Z)-1,5-octadien-3-one,1TMS,isomer #1C=CC(=C/C=C\CC)O[Si](C)(C)C1285.9Standard polar33892256
(Z)-1,5-octadien-3-one,1TBDMS,isomer #1C=CC(=C/C=C\CC)O[Si](C)(C)C(C)(C)C1484.9Semi standard non polar33892256
(Z)-1,5-octadien-3-one,1TBDMS,isomer #1C=CC(=C/C=C\CC)O[Si](C)(C)C(C)(C)C1406.9Standard non polar33892256
(Z)-1,5-octadien-3-one,1TBDMS,isomer #1C=CC(=C/C=C\CC)O[Si](C)(C)C(C)(C)C1462.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 10V, Positive-QTOFsplash10-004i-1900000000-4f4431de884cc22cf16e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 20V, Positive-QTOFsplash10-0a6r-9300000000-f81044feeecf50a68a362019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 40V, Positive-QTOFsplash10-100c-9000000000-b07d70a0fd97fa2cbd662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 10V, Negative-QTOFsplash10-00di-0900000000-556530826dd404dfb3342019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 20V, Negative-QTOFsplash10-00di-6900000000-07d7dd0605c18ce43be02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 40V, Negative-QTOFsplash10-014i-9000000000-75d0819ab10e04ff78512019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 10V, Positive-QTOFsplash10-066r-9000000000-fdc6be427bcc718f3bf82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 20V, Positive-QTOFsplash10-0ar0-9000000000-2651c71312958308c3f22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 40V, Positive-QTOFsplash10-0pvu-9000000000-d62d895a9c9632b2e77a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 10V, Negative-QTOFsplash10-00di-6900000000-17b1d03bf43fc149a49d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 20V, Negative-QTOFsplash10-05vp-9200000000-7a12ce79eceb072354d82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-octadien-3-one 40V, Negative-QTOFsplash10-0gb9-9000000000-c9c101971656675adb962021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029651
KNApSAcK IDNot Available
Chemspider ID4934716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429343
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available