ChemFOnt: Showing chemical card for (E)-2,6-Dimethyl-2,5-heptadienoic acid (CFc000016147)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:36 UTC

Chemfont ID

CFc000016147

Molecule Identification

Common Name

(E)-2,6-Dimethyl-2,5-heptadienoic acid

Definition

(E)-2,6-Dimethyl-2,5-heptadienoic acid is found in fruits. (E)-2,6-Dimethyl-2,5-heptadienoic acid is a constituent of Passiflora quadrangularis (giant grandilla)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-2,6-Dimethyl-2,5-heptadienoate	Generator
(2E)-2,6-Dimethyl-2,5-heptadienoic acid	HMDB
(2E)-2,6-Dimethylhepta-2,5-dienoate	Generator

Chemical Formula

C₉H₁₄O₂

Average Molecular Weight

154.2063

Monoisotopic Molecular Weight

154.099379692

IUPAC Name

(2E)-2,6-dimethylhepta-2,5-dienoic acid

Traditional Name

(2E)-2,6-dimethylhepta-2,5-dienoic acid

CAS Registry Number

261949-42-2

SMILES

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

InChI Identifier

InChI=1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+

InChI Key

IGQGIACCENRGLM-SOFGYWHQSA-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
Monocarboxylic 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: HMDB0035135)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035135)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035135)

Source

Endogenous

Endogenous (HMDB: HMDB0035135)

Plant

Plant (HMDB: HMDB0035135)

Animal

Animal (HMDB: HMDB0035135)

Exogenous

Food

Food (HMDB: HMDB0035135)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035135)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035135)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035135)

Lipid metabolism pathway (HMDB: HMDB0035135)

Cellular process

Cell signaling (HMDB: HMDB0035135)

Biochemical process

Lipid transport (HMDB: HMDB0035135)

Role

Biological role

Energy source (HMDB: HMDB0035135)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035135)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.29 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.53	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.52 m³·mol⁻¹	ChemAxon
Polarizability	17.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035135

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013771

KNApSAcK ID

C00036340

Chemspider ID

30777075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15885837

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-2,6-Dimethyl-2,5-heptadienoic acid (CFc000016147)

MOL for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

3D MOL for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

3D SDF for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

3D-SDF for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

PDB for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

3D PDB for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

SMILES for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

INCHI for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

Structure for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)

3D Structure for CFc000016147 ((E)-2,6-Dimethyl-2,5-heptadienoic acid)