ChemFOnt: Showing chemical card for cis-Dehydromatricaria ester (CFc000333420)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:29 UTC

Chemfont ID

CFc000333420

Molecule Identification

Common Name

cis-Dehydromatricaria ester

Definition

Methyl (z)-2-decene-4,6,8-triynoate, also known as cis-dehydromatricaria methyl ester or (E)-2-decene-4,6,8-triynoic acid methyl ester, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, methyl (z)-2-decene-4,6,8-triynoate is considered to be a fatty ester lipid molecule. Methyl (z)-2-decene-4,6,8-triynoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl (z)-2-decene-4,6,8-triynoate is primarily located in the cytoplasm and in the membrane (predicted from logP). It can also be found in the extracellular space.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-2-Decene-4,6,8-triynoic acid methyl ester	Kegg
(e)-2-Decene-4,6,8-triynoate methyl ester	Generator
Methyl (Z)-2-decene-4,6,8-triynoic acid	Generator
cis-Dehydromaticaria ester	MeSH
Dehydromatricaria methyl ester	MeSH
Dehydromatricaria methyl ester, (e)-isomer	MeSH
Dehydromatricaria methyl ester, 1-(14)C-labeled	MeSH
cis-Dehydromatricaria methyl ester	MeSH
Dehydromatricaria methyl ester, (Z)-isomer	MeSH
(Z)-2-Decene-4,6,8-triynoic acid methylester	HMDB
2Z-Dehydromatricaria ester	HMDB
Methyl ester(Z)-2-decene-4,6,8-triynoic acid	HMDB

Chemical Formula

C₁₁H₈O₂

Average Molecular Weight

172.18

Monoisotopic Molecular Weight

172.0524295

IUPAC Name

methyl (2E)-dec-2-en-4,6,8-triynoate

Traditional Name

dehydromatricaria ester

CAS Registry Number

692-94-4

SMILES

COC(=O)\C=C\C#CC#CC#CC

InChI Identifier

InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+

InChI Key

LBAVIXQTLKRIGP-MDZDMXLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate 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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl dec-2-ene-4,6,8-triynoate (CHEBI:4366 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033765)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033765)

Source

Endogenous

Endogenous (HMDB: HMDB0033765)

Animal

Animal (HMDB: HMDB0033765)

Exogenous

Food

Food (HMDB: HMDB0033765)

Herb and spice

Herb

Mugwort (FooDB: FOOD00020)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033765)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033765)

Lipid metabolism pathway (HMDB: HMDB0033765)

Cellular process

Cell signaling (HMDB: HMDB0033765)

Biochemical process

Lipid transport (HMDB: HMDB0033765)

Role

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.42 m³·mol⁻¹	ChemAxon
Polarizability	19.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon