ChemFOnt: Showing chemical card for Ethyl (Z,Z)-9,12-octadecadienoate (CFc000282905)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:41 UTC

Chemfont ID

CFc000282905

Molecule Identification

Common Name

Ethyl (Z,Z)-9,12-octadecadienoate

Definition

Ethyl (z,z)-9,12-octadecadienoate belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Ethyl (z,z)-9,12-octadecadienoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl (z,z)-9,12-octadecadienoate can be found in common grape, coriander, sweet marjoram, and white mustard, which makes ethyl (z,z)-9,12-octadecadienoate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl (Z,Z)-9,12-octadecadienoic acid	Generator

Chemical Formula

C₂₀H₃₆O₂

Average Molecular Weight

308.4986

Monoisotopic Molecular Weight

308.271530396

IUPAC Name

ethyl (9E,12Z)-octadeca-9,12-dienoate

Traditional Name

ethyl (9E,12Z)-octadeca-9,12-dienoate

CAS Registry Number

544-35-4

SMILES

CCCCC\C=C/C\C=C\CCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11+

InChI Key

FMMOOAYVCKXGMF-UONSLQGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303389)

Food

Herb and spice

Herb

Coriander (FooDB: FOOD00061)
Sweet marjoram (FooDB: FOOD00122)

Spice

White mustard (FooDB: FOOD00413)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.1e-05 g/L	ALOGPS
logP	7.21	ALOGPS
logP	6.92	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7	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	16	ChemAxon
Refractivity	98.04 m³·mol⁻¹	ChemAxon
Polarizability	39.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303389

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012762

KNApSAcK ID

Not Available

Chemspider ID

59696690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12363975

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethyl (Z,Z)-9,12-octadecadienoate (CFc000282905)

MOL for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

3D MOL for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

3D SDF for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

3D-SDF for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

PDB for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

3D PDB for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

SMILES for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

INCHI for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

Structure for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)

3D Structure for CFc000282905 (Ethyl (Z,Z)-9,12-octadecadienoate)