(Z)-Hept-4-en-2-ylÂ butanoate

Chemical name	(Z)-Hept-4-en-2-ylÂ butanoate
CAS number	94088-12-7
Flavouring type	substances
FL No.	09.880
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5352817
IUPAC Name	[(Z)-hept-4-en-2-yl] butanoate
InChI	InChI=1S/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
InChI Key	WIBPCRFLIFYVAN-SREVYHEPSA-N
Canonical SMILES	CCCC(=O)OC(C)CC=CCC
Molecular Formula	C11H20O2

From Pubchem

Property Name	Property Value
Molecular Weight	184.279
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	162.0
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 C B S g 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 B A A A Q A C A A A E w 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	184.146
Exact Mass	184.146
XLogP3	None
XLogP3-AA	3.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9818
Human Intestinal Absorption	HIA+	0.9970
Caco-2 Permeability	Caco2+	0.8134
P-glycoprotein Substrate	Non-substrate	0.7369
P-glycoprotein Inhibitor	Non-inhibitor	0.7021
P-glycoprotein Inhibitor	Inhibitor	0.6476
Renal Organic Cation Transporter	Non-inhibitor	0.9178
Distribution
Subcellular localization	Plasma membrane	0.7006
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8543
CYP450 2D6 Substrate	Non-substrate	0.8926
CYP450 3A4 Substrate	Non-substrate	0.5710
CYP450 1A2 Inhibitor	Non-inhibitor	0.5217
CYP450 2C9 Inhibitor	Non-inhibitor	0.9130
CYP450 2D6 Inhibitor	Non-inhibitor	0.9402
CYP450 2C19 Inhibitor	Non-inhibitor	0.8984
CYP450 3A4 Inhibitor	Non-inhibitor	0.9369
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7036
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8073
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8490
AMES Toxicity	Non AMES toxic	0.8370
Carcinogens	Carcinogens	0.6559
Fish Toxicity	High FHMT	0.8462
Tetrahymena Pyriformis Toxicity	High TPT	0.9866
Honey Bee Toxicity	High HBT	0.8440
Biodegradation	Ready biodegradable	0.8254
Acute Oral Toxicity	III	0.8240
Carcinogenicity (Three-class)	Non-required	0.5711

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0432	LogS
Caco-2 Permeability	1.1918	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8571	LD50, mol/kg
Fish Toxicity	0.9015	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5295	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.