ChemFOnt: Showing chemical card for (13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid (CFc000165400)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:47 UTC

Chemfont ID

CFc000165400

Molecule Identification

Common Name

(13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid

Definition

(13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid 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. Based on a literature review very few articles have been published on (13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(13Z,16Z)-18-(3-Ethyloxiran-2-yl)octadeca-13,16-dienoate	Generator

Chemical Formula

C₂₂H₃₈O₃

Average Molecular Weight

350.543

Monoisotopic Molecular Weight

350.282095084

IUPAC Name

(13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid

Traditional Name

(13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCC(O)=O)=C(/[H])C\C([H])=C(\[H])CC1OC1CC

InChI Identifier

InChI=1S/C22H38O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h8,10,14,16,20-21H,2-7,9,11-13,15,17-19H2,1H3,(H,23,24)/b10-8-,16-14-

InChI Key

KGJOOOVTOBADPB-UDJAPEQQSA-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
Long-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Fatty acid
Monocarboxylic acid or derivatives
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.47	ALOGPS
logP	6.9	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	106.44 m³·mol⁻¹	ChemAxon
Polarizability	44.13 Å³	ChemAxon
Number of Rings	1	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

HMDB0185128

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid (CFc000165400)

MOL for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

3D MOL for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

3D SDF for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

3D-SDF for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

PDB for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

3D PDB for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

SMILES for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

INCHI for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

Structure for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)

3D Structure for CFc000165400 ((13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-13,16-dienoic acid)