Undeca-1,3,5-triene

Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:

General Information

Chemical nameUndeca-1,3,5-triene
CAS number16356-11-9
JECFA number1341
Flavouring typesubstances
FL No.01.061
MixtureNo
Purity of the named substance at least 95% unless otherwise specifiedAt least 94% (sum of cis/trans isomers); secondary component 2,4,6-undecatriene (Z,Z,E)

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID5367412
IUPAC Name(3E,5E)-undeca-1,3,5-triene
InChIInChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9+
InChI KeyJQQDKNVOSLONRS-JEGFTUTRSA-N
Canonical SMILESCCCCCC=CC=CC=C
Molecular FormulaC11H18
Wikipedia(3E,5Z)-1,3,5-undecatriene

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight150.265
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
Complexity129.0
CACTVS Substructure Key Fingerprint A A A D c e B w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G A A A A A A A C A C A A A A C A A A A A A C A A C B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area0.0
Monoisotopic Mass150.141
Exact Mass150.141
XLogP3None
XLogP3-AA4.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9815
Human Intestinal AbsorptionHIA+0.9915
Caco-2 PermeabilityCaco2+0.8035
P-glycoprotein SubstrateNon-substrate0.6359
P-glycoprotein InhibitorNon-inhibitor0.8037
Non-inhibitor0.7613
Renal Organic Cation TransporterNon-inhibitor0.8778
Distribution
Subcellular localizationLysosome0.4527
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8131
CYP450 2D6 SubstrateNon-substrate0.8040
CYP450 3A4 SubstrateNon-substrate0.7198
CYP450 1A2 InhibitorInhibitor0.5294
CYP450 2C9 InhibitorNon-inhibitor0.9143
CYP450 2D6 InhibitorNon-inhibitor0.9364
CYP450 2C19 InhibitorNon-inhibitor0.9052
CYP450 3A4 InhibitorNon-inhibitor0.9798
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6575
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8412
Non-inhibitor0.8915
AMES ToxicityNon AMES toxic0.9874
CarcinogensCarcinogens 0.6196
Fish ToxicityHigh FHMT0.9869
Tetrahymena Pyriformis ToxicityHigh TPT0.9797
Honey Bee ToxicityHigh HBT0.7757
BiodegradationReady biodegradable0.5052
Acute Oral ToxicityIV0.6386
Carcinogenicity (Three-class)Non-required0.5027

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.7925LogS
Caco-2 Permeability1.5258LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.3293LD50, mol/kg
Fish Toxicity-0.0051pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8390pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassHydrocarbons
ClassUnsaturated hydrocarbons
SubclassOlefins
Intermediate Tree NodesAcyclic olefins
Direct ParentAlkatrienes
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsAlkatriene - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.

From ClassyFire