ChemFOnt: Showing chemical card for (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid (CFc000015178)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:14 UTC

Chemfont ID

CFc000015178

Molecule Identification

Common Name

(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid

Definition

(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid is found in garden tomato. (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid is produced by a mutant tomato variety 'flacca' deficient in abscisic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E)-2,7-Dimethyl-2,4-octadienedioate	Generator
(2E,4E)-2,7-Dimethylocta-2,4-dienedioate	HMDB

Chemical Formula

C₁₀H₁₄O₄

Average Molecular Weight

198.2158

Monoisotopic Molecular Weight

198.089208936

IUPAC Name

(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

Traditional Name

(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

CAS Registry Number

110107-15-8

SMILES

CC(C\C=C\C=C(/C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+

InChI Key

ZBXYMKUZCWCGPC-BDWKERMESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0034099)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034099)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034099)

Source

Endogenous

Endogenous (HMDB: HMDB0034099)

Plant

Plant (HMDB: HMDB0034099)

Animal

Animal (HMDB: HMDB0034099)

Exogenous

Food

Food (HMDB: HMDB0034099)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0034099)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034099)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034099)

Lipid metabolism pathway (HMDB: HMDB0034099)

Cellular process

Cell signaling (HMDB: HMDB0034099)

Biochemical process

Lipid transport (HMDB: HMDB0034099)

Role

Biological role

Energy source (HMDB: HMDB0034099)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034099)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.95	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.08 m³·mol⁻¹	ChemAxon
Polarizability	20.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034099

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012363

KNApSAcK ID

Not Available

Chemspider ID

9129733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10954516

PDB ID

Not Available

ChEBI ID

173995

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid (CFc000015178)

MOL for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D MOL for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D SDF for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D-SDF for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

PDB for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D PDB for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

SMILES for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

INCHI for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

Structure for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D Structure for CFc000015178 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)