Showing Compound Card for Undecene (CDB005822)

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Record Information
Version1.0
Created at2020-04-27 17:00:01 UTC
Updated at2021-01-04 18:49:23 UTC
CannabisDB IDCDB005822
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameUndecene
Description1-Undecene or n-Undecene, also known as alpha-Undecene is an 11 carbon alkene containing one double bond located at position 1. It belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 1-Undecene exists as a colorless to pale yellow clear liquid that is essentially insoluble in water. It has a mild odor. 1-Undecene has been detected in the butterbur flower and in green vegetables. 1-Undecene has been shown to inhibit bacterial growth of certain Pseudomonas species (doi: 10.1128/AEM.02999-14). Undecene is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-HendeceneChEBI
alpha-NonylethyleneChEBI
alpha-UndeceneChEBI
alpha-UndecyleneChEBI
N-1-UndeceneChEBI
UndeceneChEBI
Undecene-1ChEBI
a-NonylethyleneGenerator
Α-nonylethyleneGenerator
a-UndeceneGenerator
Α-undeceneGenerator
a-UndecyleneGenerator
Α-undecyleneGenerator
Alkenes, C10-12, C11-richHMDB
Undec-1-eneHMDB
Undecene (petroleum)HMDB
Chemical FormulaC11H22
Average Molecular Weight154.29
Monoisotopic Molecular Weight154.1722
IUPAC Nameundec-1-ene
Traditional Name1-undecene
CAS Registry Number821-95-4
SMILES
CCCCCCCCCC=C
InChI Identifier
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
InChI KeyDCTOHCCUXLBQMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-49.1 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.11ALOGPS
logP5.05ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.46 m³·mol⁻¹ChemAxon
Polarizability21.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSUndecene, non-derivatized, GC-MS Spectrumsplash10-05a2-9100000000-64fb0a9f78c8bae0e32bSpectrum
GC-MSUndecene, non-derivatized, GC-MS Spectrumsplash10-05a2-9100000000-64fb0a9f78c8bae0e32bSpectrum
Predicted GC-MSUndecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-055f-9100000000-3af647bd0a08fb64bfeaSpectrum
Predicted GC-MSUndecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUndecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-3b1a71f8ca14ac91fbdb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-25c65b38f4fa6e87d7862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-e87322ecbbadb14dc9a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-34f288fc324d13d7ed0a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-78154c5f845534d307ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9700000000-d2ba1285fe725690b1a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-5766424e71cc1e7e2a0a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-5766424e71cc1e7e2a0a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-9500000000-21649f87eb879b5841982021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abl-9000000000-999155c2776b607d67c32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-3209ec475dff05f1cc892021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a7d08fda144fef7811fe2021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029551
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000699
KNApSAcK IDC00052582
Chemspider ID12635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13190
PDB IDNot Available
ChEBI ID77444
References
General ReferencesNot Available