ChemFOnt: Showing chemical card for 4-Formyl-3-(formylmethyl)-4-hexenoic acid (CFc000020543)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:58 UTC

Chemfont ID

CFc000020543

Molecule Identification

Common Name

4-Formyl-3-(formylmethyl)-4-hexenoic acid

Definition

4-Formyl-3-(formylmethyl)-4-hexenoic acid is found in fats and oils. 4-Formyl-3-(formylmethyl)-4-hexenoic acid is a constituent of the juice of ripe black olives (Olea europaea).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Formyl-3-(formylmethyl)-4-hexenoate	Generator

Chemical Formula

C₉H₁₂O₄

Average Molecular Weight

184.1892

Monoisotopic Molecular Weight

184.073558872

IUPAC Name

(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid

Traditional Name

(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-

InChI Key

DBMWDRVDXUPGBP-UQCOIBPSSA-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
Branched fatty acid
Unsaturated fatty acid
Enal
Alpha-hydrogen aldehyde
Alpha,beta-unsaturated aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aldehyde
Organic oxide
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: HMDB0039650)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039650)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039650)

Source

Endogenous

Endogenous (HMDB: HMDB0039650)

Plant

Plant (HMDB: HMDB0039650)

Animal

Animal (HMDB: HMDB0039650)

Exogenous

Food

Food (HMDB: HMDB0039650)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0039650)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039650)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039650)

Lipid metabolism pathway (HMDB: HMDB0039650)

Cellular process

Cell signaling (HMDB: HMDB0039650)

Biochemical process

Lipid transport (HMDB: HMDB0039650)

Role

Biological role

Energy source (HMDB: HMDB0039650)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039650)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.73 g/L	ALOGPS
logP	1.19	ALOGPS
logP	-0.022	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	47.15 m³·mol⁻¹	ChemAxon
Polarizability	17.95 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

HMDB0039650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019279

KNApSAcK ID

Not Available

Chemspider ID

35014846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59561170

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Formyl-3-(formylmethyl)-4-hexenoic acid (CFc000020543)

MOL for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

3D MOL for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

3D SDF for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

3D-SDF for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

PDB for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

3D PDB for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

SMILES for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

INCHI for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

Structure for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

3D Structure for CFc000020543 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)