Butyl deca-(2E,4Z)-dienoate

Chemical name	Butyl deca-(2E,4Z)-dienoate
CAS number	28369-24-6
COE number	10529
Flavouring type	substances
FL No.	09.326
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	6438203
IUPAC Name	butyl (2E,4Z)-deca-2,4-dienoate
InChI	InChI=1S/C14H24O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h9-12H,3-8,13H2,1-2H3/b10-9-,12-11+
InChI Key	UMJOARCRXWBCAQ-XAZJVICWSA-N
Canonical SMILES	CCCCCC=CC=CC(=O)OCCCC
Molecular Formula	C14H24O2

From Pubchem

Property Name	Property Value
Molecular Weight	224.344
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Complexity	217.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A A A A A A A A G g A A A A A A C A C g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A A A A E g I B A I A I Q A C E A A E g A A I o Y 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 Area	26.3
Monoisotopic Mass	224.178
Exact Mass	224.178
XLogP3	None
XLogP3-AA	4.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9894
Human Intestinal Absorption	HIA+	0.9966
Caco-2 Permeability	Caco2+	0.8011
P-glycoprotein Substrate	Non-substrate	0.6574
P-glycoprotein Inhibitor	Non-inhibitor	0.8874
P-glycoprotein Inhibitor	Non-inhibitor	0.9184
Renal Organic Cation Transporter	Non-inhibitor	0.8871
Distribution
Subcellular localization	Mitochondria	0.4264
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8420
CYP450 2D6 Substrate	Non-substrate	0.8910
CYP450 3A4 Substrate	Non-substrate	0.6065
CYP450 1A2 Inhibitor	Inhibitor	0.6028
CYP450 2C9 Inhibitor	Non-inhibitor	0.9416
CYP450 2D6 Inhibitor	Non-inhibitor	0.9238
CYP450 2C19 Inhibitor	Non-inhibitor	0.9132
CYP450 3A4 Inhibitor	Non-inhibitor	0.9452
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7357
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9372
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8852
AMES Toxicity	Non AMES toxic	0.8669
Carcinogens	Carcinogens	0.5762
Fish Toxicity	High FHMT	0.8712
Tetrahymena Pyriformis Toxicity	High TPT	0.9638
Honey Bee Toxicity	High HBT	0.7815
Biodegradation	Ready biodegradable	0.9176
Acute Oral Toxicity	III	0.9179
Carcinogenicity (Three-class)	Non-required	0.5947

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1552	LogS
Caco-2 Permeability	1.3629	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7530	LD50, mol/kg
Fish Toxicity	0.8243	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3174	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Enoate esters Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.