ChemFOnt: Showing chemical card for (2E)-4-hydroxypent-2-enedioic acid (CFc000141062)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:21 UTC

Chemfont ID

CFc000141062

Molecule Identification

Common Name

(2E)-4-hydroxypent-2-enedioic acid

Definition

SCHEMBL3125276 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 SCHEMBL3125276.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₆O₅

Average Molecular Weight

146.098

Monoisotopic Molecular Weight

146.021523293

IUPAC Name

(2E)-4-hydroxypent-2-enedioic acid

Traditional Name

(2E)-4-hydroxypent-2-enedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-3,6H,(H,7,8)(H,9,10)/b2-1+

InChI Key

WINVQJYTQKTGKZ-OWOJBTEDSA-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
Short-chain hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	49.3 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-0.67	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.57 m³·mol⁻¹	ChemAxon
Polarizability	12.2 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

HMDB0160654

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8806011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10630649

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-4-hydroxypent-2-enedioic acid (CFc000141062)

MOL for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

3D MOL for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

3D SDF for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

3D-SDF for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

PDB for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

3D PDB for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

SMILES for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

INCHI for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

Structure for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)

3D Structure for CFc000141062 ((2E)-4-hydroxypent-2-enedioic acid)