2,5-Dimethyl-2-vinylhex-4-enal

Chemical name	2,5-Dimethyl-2-vinylhex-4-enal
CAS number	56134-05-5
Flavouring type	substances
FL No.	05.143
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	92018
IUPAC Name	2-ethenyl-2,5-dimethylhex-4-enal
InChI	InChI=1S/C10H16O/c1-5-10(4,8-11)7-6-9(2)3/h5-6,8H,1,7H2,2-4H3
InChI Key	FGBSITKWTRVADL-UHFFFAOYSA-N
Canonical SMILES	CC(=CCC(C)(C=C)C=O)C
Molecular Formula	C10H16O
Wikipedia	2,5-dimethyl-2-vinyl-4-hexenal

From Pubchem

Property Name	Property Value
Molecular Weight	152.237
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	175.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A A A A A A A A G g A A A A A A D g C g g A I C A A A A A A C I A i h S g A A A A A A g A A A I C A E A A A g A A B A A A Q A A A A A A g A A I A A I A A A A J 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	17.1
Monoisotopic Mass	152.12
Exact Mass	152.12
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9733
Human Intestinal Absorption	HIA+	0.9879
Caco-2 Permeability	Caco2+	0.7010
P-glycoprotein Substrate	Non-substrate	0.5700
P-glycoprotein Inhibitor	Non-inhibitor	0.6748
P-glycoprotein Inhibitor	Non-inhibitor	0.7516
Renal Organic Cation Transporter	Non-inhibitor	0.9049
Distribution
Subcellular localization	Lysosome	0.3697
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8476
CYP450 2D6 Substrate	Non-substrate	0.8803
CYP450 3A4 Substrate	Non-substrate	0.5311
CYP450 1A2 Inhibitor	Non-inhibitor	0.8407
CYP450 2C9 Inhibitor	Non-inhibitor	0.8634
CYP450 2D6 Inhibitor	Non-inhibitor	0.9249
CYP450 2C19 Inhibitor	Non-inhibitor	0.8402
CYP450 3A4 Inhibitor	Non-inhibitor	0.8958
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7541
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9680
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9559
AMES Toxicity	Non AMES toxic	0.9045
Carcinogens	Carcinogens	0.6803
Fish Toxicity	High FHMT	0.9802
Tetrahymena Pyriformis Toxicity	High TPT	0.9796
Honey Bee Toxicity	High HBT	0.8764
Biodegradation	Not ready biodegradable	0.8012
Acute Oral Toxicity	III	0.5826
Carcinogenicity (Three-class)	Non-required	0.5277

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3870	LogS
Caco-2 Permeability	1.6433	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8907	LD50, mol/kg
Fish Toxicity	-0.5171	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5488	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Aldehydes
Direct Parent	Medium-chain aldehydes
Alternative Parents	Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.