ChemFOnt: Showing chemical card for (2E)-4-oxobut-2-enoic acid (CFc000167903)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:02:12 UTC

Chemfont ID

CFc000167903

Molecule Identification

Common Name

(2E)-4-oxobut-2-enoic acid

Definition

4-Oxo-2-butenoic acid, also known as 4-oxo-2-butenoate or fumaraldehydic acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 4-Oxo-2-butenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-oxo-2-Butenoate	Generator
Fumaraldehydic acid	MeSH
Fumaraldehydic acid, (Z)-isomer	MeSH
Malealdehydic acid	MeSH

Chemical Formula

C₄H₄O₃

Average Molecular Weight

100.073

Monoisotopic Molecular Weight

100.016043989

IUPAC Name

(2E)-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C=O)=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C4H4O3/c5-3-1-2-4(6)7/h1-3H,(H,6,7)/b2-1+

InChI Key

ZOIRMVZWDRLJPI-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Unsaturated fatty acid
Straight chain fatty acid
Enal
Alpha,beta-unsaturated aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	52.7 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.2	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.68 m³·mol⁻¹	ChemAxon
Polarizability	8.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0187639

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

5314579

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-4-oxobut-2-enoic acid (CFc000167903)

MOL for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

3D MOL for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

3D SDF for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

3D-SDF for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

PDB for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

3D PDB for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

SMILES for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

INCHI for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

Structure for CFc000167903 ((2E)-4-oxobut-2-enoic acid)

3D Structure for CFc000167903 ((2E)-4-oxobut-2-enoic acid)