Cannabis Compound Database: Showing Compound Card for Undecene (CDB005822)

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References XML

Record Information

Version

1.0

Created at

2020-04-27 17:00:01 UTC

Updated at

2021-01-04 18:49:23 UTC

CannabisDB ID

CDB005822

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Undecene

Description

1-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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hendecene	ChEBI
alpha-Nonylethylene	ChEBI
alpha-Undecene	ChEBI
alpha-Undecylene	ChEBI
N-1-Undecene	ChEBI
Undecene	ChEBI
Undecene-1	ChEBI
a-Nonylethylene	Generator
Α-nonylethylene	Generator
a-Undecene	Generator
Α-undecene	Generator
a-Undecylene	Generator
Α-undecylene	Generator
Alkenes, C10-12, C11-rich	HMDB
Undec-1-ene	HMDB
Undecene (petroleum)	HMDB

Chemical Formula

C₁₁H₂₂

Average Molecular Weight

154.29

Monoisotopic Molecular Weight

154.1722

IUPAC Name

undec-1-ene

Traditional Name

1-undecene

CAS Registry Number

821-95-4

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 Key

DCTOHCCUXLBQMS-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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkene (CHEBI:77444 )
Hydrocarbons (LMFA11000332 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-49.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.11	ALOGPS
logP	5.05	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.46 m³·mol⁻¹	ChemAxon
Polarizability	21.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Undecene, non-derivatized, GC-MS Spectrum	splash10-05a2-9100000000-64fb0a9f78c8bae0e32b	Spectrum
GC-MS	Undecene, non-derivatized, GC-MS Spectrum	splash10-05a2-9100000000-64fb0a9f78c8bae0e32b	Spectrum
Predicted GC-MS	Undecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-055f-9100000000-3af647bd0a08fb64bfea	Spectrum
Predicted GC-MS	Undecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Undecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-3b1a71f8ca14ac91fbdb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5900000000-25c65b38f4fa6e87d786	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-e87322ecbbadb14dc9a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-34f288fc324d13d7ed0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-78154c5f845534d307ca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9700000000-d2ba1285fe725690b1a0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-5766424e71cc1e7e2a0a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-5766424e71cc1e7e2a0a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uxr-9500000000-21649f87eb879b584198	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abl-9000000000-999155c2776b607d67c3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-3209ec475dff05f1cc89	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a7d08fda144fef7811fe	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0029551

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000699

KNApSAcK ID

C00052582

Chemspider ID

12635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13190

PDB ID

Not Available

ChEBI ID

77444

References

General References

Not Available

Showing Compound Card for Undecene (CDB005822)

Structure for CDB005822 (Undecene)