Ethyl 3,7-dimethyl-2,6-octadienoate

Chemical name	Ethyl 3,7-dimethyl-2,6-octadienoate
CAS number	13058-12-3
Flavouring type	substances
FL No.	09.831
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	114614
IUPAC Name	ethyl 3,7-dimethylocta-2,6-dienoate
InChI	InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3
InChI Key	ZPKNTCZTABQJPS-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C=C(C)CCC=C(C)C
Molecular Formula	C12H20O2

From Pubchem

Property Name	Property Value
Molecular Weight	196.29
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	233.0
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 D A C g g A I C C A A A B A C I A i D S C A A A A A A g A A A A 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 Q 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 A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	196.146
Exact Mass	196.146
XLogP3	None
XLogP3-AA	3.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9478
Human Intestinal Absorption	HIA+	0.9969
Caco-2 Permeability	Caco2+	0.7101
P-glycoprotein Substrate	Non-substrate	0.6175
P-glycoprotein Inhibitor	Non-inhibitor	0.7468
P-glycoprotein Inhibitor	Non-inhibitor	0.7061
Renal Organic Cation Transporter	Non-inhibitor	0.8782
Distribution
Subcellular localization	Mitochondria	0.5027
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8632
CYP450 2D6 Substrate	Non-substrate	0.8756
CYP450 3A4 Substrate	Substrate	0.5243
CYP450 1A2 Inhibitor	Non-inhibitor	0.7223
CYP450 2C9 Inhibitor	Non-inhibitor	0.9039
CYP450 2D6 Inhibitor	Non-inhibitor	0.9156
CYP450 2C19 Inhibitor	Non-inhibitor	0.8662
CYP450 3A4 Inhibitor	Non-inhibitor	0.9668
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6398
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9500
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9200
AMES Toxicity	Non AMES toxic	0.9181
Carcinogens	Carcinogens	0.6105
Fish Toxicity	High FHMT	0.8681
Tetrahymena Pyriformis Toxicity	High TPT	0.9811
Honey Bee Toxicity	High HBT	0.8712
Biodegradation	Ready biodegradable	0.9858
Acute Oral Toxicity	III	0.6230
Carcinogenicity (Three-class)	Non-required	0.4817

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1577	LogS
Caco-2 Permeability	1.4190	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2647	LD50, mol/kg
Fish Toxicity	1.0822	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2759	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Acyclic monoterpenoids
Alternative Parents	Organic oxides Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Enoate esters Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acyclic monoterpenoid - Fatty acid ester - Fatty acyl - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.