ChemFOnt: Showing chemical card for (2Z)-4-hydroxybut-2-enoic acid (CFc000152435)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:13 UTC

Chemfont ID

CFc000152435

Molecule Identification

Common Name

(2Z)-4-hydroxybut-2-enoic acid

Definition

Tocris-0538 belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review very few articles have been published on Tocris-0538.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₆O₃

Average Molecular Weight

102.089

Monoisotopic Molecular Weight

102.031694053

IUPAC Name

(2Z)-4-hydroxybut-2-enoic acid

Traditional Name

(2Z)-4-hydroxybut-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1-

InChI Key

RMQJECWPWQIIPW-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Hydroxy fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	231 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-0.36	ChemAxon
logS	0.36	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	24.74 m³·mol⁻¹	ChemAxon
Polarizability	9.32 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

HMDB0172027

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5036994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6604732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-4-hydroxybut-2-enoic acid (CFc000152435)

MOL for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

3D MOL for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

3D SDF for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

3D-SDF for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

PDB for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

3D PDB for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

SMILES for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

INCHI for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

Structure for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)

3D Structure for CFc000152435 ((2Z)-4-hydroxybut-2-enoic acid)