Ethyl dodec-(2E)-enoate

Chemical name	Ethyl dodec-(2E)-enoate
CAS number	28290-90-6
COE number	10584
Flavouring type	substances
FL No.	09.372
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	53401860
IUPAC Name	ethyl dodec-2-enoate
InChI	InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3
InChI Key	GZXNVYMVJSTRNI-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC=CC(=O)OCC
Molecular Formula	C14H26O2
Wikipedia	ethyl dodec-2-enoate

From Pubchem

Property Name	Property Value
Molecular Weight	226.36
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	11
Complexity	185.0
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 A B A I A I Q A C E A A A g A A I I Y M A g I 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	226.193
Exact Mass	226.193
XLogP3	None
XLogP3-AA	5.5
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	0
Undefined Bond Stereocenter Count	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9846
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8010
P-glycoprotein Substrate	Non-substrate	0.6711
P-glycoprotein Inhibitor	Non-inhibitor	0.8861
P-glycoprotein Inhibitor	Non-inhibitor	0.6041
Renal Organic Cation Transporter	Non-inhibitor	0.8684
Distribution
Subcellular localization	Mitochondria	0.4365
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8467
CYP450 2D6 Substrate	Non-substrate	0.8811
CYP450 3A4 Substrate	Non-substrate	0.6444
CYP450 1A2 Inhibitor	Inhibitor	0.5403
CYP450 2C9 Inhibitor	Non-inhibitor	0.9184
CYP450 2D6 Inhibitor	Non-inhibitor	0.9146
CYP450 2C19 Inhibitor	Non-inhibitor	0.9281
CYP450 3A4 Inhibitor	Non-inhibitor	0.9634
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7066
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9230
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8964
AMES Toxicity	Non AMES toxic	0.9262
Carcinogens	Carcinogens	0.5659
Fish Toxicity	High FHMT	0.9719
Tetrahymena Pyriformis Toxicity	High TPT	0.9971
Honey Bee Toxicity	High HBT	0.7952
Biodegradation	Ready biodegradable	0.9080
Acute Oral Toxicity	III	0.8220
Carcinogenicity (Three-class)	Non-required	0.6364

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1305	LogS
Caco-2 Permeability	1.2576	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5107	LD50, mol/kg
Fish Toxicity	0.1492	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7384	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.