Ethyl 4-methylpent-3-enoate

Chemical name	Ethyl 4-methylpent-3-enoate
CAS number	6849-18-9
COE number	10615
Flavouring type	substances
FL No.	09.368
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	3014523
IUPAC Name	ethyl 4-methylpent-3-enoate
InChI	InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5H,4,6H2,1-3H3
InChI Key	YBUMUFVIEWSXLA-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)CC=C(C)C
Molecular Formula	C8H14O2
Wikipedia	ethyl 4-methyl-3-pentenoate

From Pubchem

Property Name	Property Value
Molecular Weight	142.198
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	132.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 E A A A g A A A A A A Q A C A A A A Q A A I A A 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	142.099
Exact Mass	142.099
XLogP3	None
XLogP3-AA	2.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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+	0.9220
Human Intestinal Absorption	HIA+	0.9962
Caco-2 Permeability	Caco2+	0.6426
P-glycoprotein Substrate	Non-substrate	0.5955
P-glycoprotein Inhibitor	Non-inhibitor	0.7174
P-glycoprotein Inhibitor	Non-inhibitor	0.9430
Renal Organic Cation Transporter	Non-inhibitor	0.9018
Distribution
Subcellular localization	Mitochondria	0.6865
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8751
CYP450 2D6 Substrate	Non-substrate	0.8934
CYP450 3A4 Substrate	Non-substrate	0.5068
CYP450 1A2 Inhibitor	Non-inhibitor	0.7660
CYP450 2C9 Inhibitor	Non-inhibitor	0.9146
CYP450 2D6 Inhibitor	Non-inhibitor	0.9286
CYP450 2C19 Inhibitor	Non-inhibitor	0.8837
CYP450 3A4 Inhibitor	Non-inhibitor	0.9275
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6340
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9584
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8813
AMES Toxicity	Non AMES toxic	0.8028
Carcinogens	Carcinogens	0.6955
Fish Toxicity	High FHMT	0.8770
Tetrahymena Pyriformis Toxicity	High TPT	0.9750
Honey Bee Toxicity	High HBT	0.8809
Biodegradation	Ready biodegradable	0.9095
Acute Oral Toxicity	III	0.7575
Carcinogenicity (Three-class)	Non-required	0.5284

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4324	LogS
Caco-2 Permeability	1.1567	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5787	LD50, mol/kg
Fish Toxicity	1.2568	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0127	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 Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid 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.