8,8-Diethoxy-2,6-dimethyloct-2-ene

Chemical name	8,8-Diethoxy-2,6-dimethyloct-2-ene
CAS number	71662-17-4
Flavouring type	substances
FL No.	06.109
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	3018210
IUPAC Name	8,8-diethoxy-2,6-dimethyloct-2-ene
InChI	InChI=1S/C14H28O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,13-14H,6-8,10-11H2,1-5H3
InChI Key	HYNXWFKVWMABRM-UHFFFAOYSA-N
Canonical SMILES	CCOC(CC(C)CCC=C(C)C)OCC
Molecular Formula	C14H28O2
Wikipedia	1,1-diethoxy-3,7-dimethyloct-6-ene

From Pubchem

Property Name	Property Value
Molecular Weight	228.376
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Complexity	177.0
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 Q C w g A M C C A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g Q A A I A A Q A i A A A E g A A M A A O A Q A A O 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	18.5
Monoisotopic Mass	228.209
Exact Mass	228.209
XLogP3	None
XLogP3-AA	4.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9080
Human Intestinal Absorption	HIA+	0.9921
Caco-2 Permeability	Caco2+	0.6641
P-glycoprotein Substrate	Non-substrate	0.5590
P-glycoprotein Inhibitor	Non-inhibitor	0.6833
P-glycoprotein Inhibitor	Non-inhibitor	0.7937
Renal Organic Cation Transporter	Non-inhibitor	0.8493
Distribution
Subcellular localization	Mitochondria	0.4314
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8911
CYP450 2D6 Substrate	Non-substrate	0.8589
CYP450 3A4 Substrate	Non-substrate	0.5059
CYP450 1A2 Inhibitor	Non-inhibitor	0.7946
CYP450 2C9 Inhibitor	Non-inhibitor	0.9247
CYP450 2D6 Inhibitor	Non-inhibitor	0.9225
CYP450 2C19 Inhibitor	Non-inhibitor	0.8545
CYP450 3A4 Inhibitor	Non-inhibitor	0.9186
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6711
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7693
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8351
AMES Toxicity	Non AMES toxic	0.9066
Carcinogens	Carcinogens	0.6182
Fish Toxicity	High FHMT	0.9134
Tetrahymena Pyriformis Toxicity	High TPT	0.9964
Honey Bee Toxicity	High HBT	0.8523
Biodegradation	Ready biodegradable	0.8847
Acute Oral Toxicity	III	0.8824
Carcinogenicity (Three-class)	Non-required	0.5550

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8494	LogS
Caco-2 Permeability	1.0697	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7212	LD50, mol/kg
Fish Toxicity	0.7611	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8226	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	Acetals Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acyclic monoterpenoid - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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.