ChemFOnt: Showing chemical card for 2,4-Undecadiene-8,10-diynoic acid isobutylamide (CFc000020003)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:12 UTC

Chemfont ID

CFc000020003

Molecule Identification

Common Name

2,4-Undecadiene-8,10-diynoic acid isobutylamide

Definition

2,4-Undecadiene-8,10-diynoic acid isobutylamide is found in herbs and spices. 2,4-Undecadiene-8,10-diynoic acid isobutylamide is isolated from Achillea millefolium (yarrow).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Undecadiene-8,10-diynoate isobutylamide	Generator
N-(2-Methylpropyl)-2,4-undecadiene-8,10-diynamide	HMDB

Chemical Formula

C₁₅H₁₉NO

Average Molecular Weight

229.3175

Monoisotopic Molecular Weight

229.146664235

IUPAC Name

(2E,4Z)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide

Traditional Name

(2E,4Z)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide

CAS Registry Number

13891-74-2

SMILES

CC(C)CNC(=O)\C=C\C=C/CCC#CC#C

InChI Identifier

InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9-,12-11+

InChI Key

PSAKYIJFKFCZFO-XAZJVICWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Acetylide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039106)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039106)

Source

Endogenous

Endogenous (HMDB: HMDB0039106)

Plant

Plant (HMDB: HMDB0039106)

Animal

Animal (HMDB: HMDB0039106)

Exogenous

Food

Food (HMDB: HMDB0039106)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0039106)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039106)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039106)

Lipid metabolism pathway (HMDB: HMDB0039106)

Cellular process

Cell signaling (HMDB: HMDB0039106)

Biochemical process

Lipid transport (HMDB: HMDB0039106)

Role

Biological role

Energy source (HMDB: HMDB0039106)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039106)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0088 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.11	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.82	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.57 m³·mol⁻¹	ChemAxon
Polarizability	28.02 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

External Links

HMDB ID

HMDB0039106

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018612

KNApSAcK ID

C00057865

Chemspider ID

30777320

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15609884

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Undecadiene-8,10-diynoic acid isobutylamide (CFc000020003)

MOL for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

3D MOL for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

3D SDF for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

3D-SDF for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

PDB for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

3D PDB for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

SMILES for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

INCHI for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

Structure for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)

3D Structure for CFc000020003 (2,4-Undecadiene-8,10-diynoic acid isobutylamide)