Methyl 2-methylpent-3(E)-enoate

Chemical name	Methyl 2-methylpent-3(E)-enoate
CAS number	33603-30-4
Flavouring type	substances
FL No.	09.625
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5362834
IUPAC Name	methyl (E)-2-methylpent-3-enoate
InChI	InChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h4-6H,1-3H3/b5-4+
InChI Key	GOQVKGQOIKOQHV-SNAWJCMRSA-N
Canonical SMILES	CC=CC(C)C(=O)OC
Molecular Formula	C7H12O2

From Pubchem

Property Name	Property Value
Molecular Weight	128.171
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	116.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A 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 E A A A g A A A A A A Q A A 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	128.084
Exact Mass	128.084
XLogP3	None
XLogP3-AA	1.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9681
Human Intestinal Absorption	HIA+	0.9919
Caco-2 Permeability	Caco2+	0.6915
P-glycoprotein Substrate	Non-substrate	0.8314
P-glycoprotein Inhibitor	Non-inhibitor	0.9241
P-glycoprotein Inhibitor	Non-inhibitor	0.8821
Renal Organic Cation Transporter	Non-inhibitor	0.9376
Distribution
Subcellular localization	Mitochondria	0.5977
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8069
CYP450 2D6 Substrate	Non-substrate	0.9265
CYP450 3A4 Substrate	Non-substrate	0.6693
CYP450 1A2 Inhibitor	Non-inhibitor	0.9029
CYP450 2C9 Inhibitor	Non-inhibitor	0.9577
CYP450 2D6 Inhibitor	Non-inhibitor	0.9708
CYP450 2C19 Inhibitor	Non-inhibitor	0.9603
CYP450 3A4 Inhibitor	Non-inhibitor	0.9771
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8994
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9713
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9832
AMES Toxicity	Non AMES toxic	0.6954
Carcinogens	Carcinogens	0.6940
Fish Toxicity	High FHMT	0.6640
Tetrahymena Pyriformis Toxicity	Low TPT	0.5613
Honey Bee Toxicity	High HBT	0.9062
Biodegradation	Ready biodegradable	0.5851
Acute Oral Toxicity	III	0.8644
Carcinogenicity (Three-class)	Non-required	0.6266

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4986	LogS
Caco-2 Permeability	1.5251	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5895	LD50, mol/kg
Fish Toxicity	1.5926	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3158	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 Methyl esters Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Methyl 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.