ChemFOnt: Showing chemical card for (2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid (CFc000144119)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:03 UTC

Chemfont ID

CFc000144119

Molecule Identification

Common Name

(2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid

Definition

(2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review a significant number of articles have been published on (2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-5-Hydroxy-3-methyl-4-oxopent-2-enoate	Generator

Chemical Formula

C₆H₈O₄

Average Molecular Weight

144.126

Monoisotopic Molecular Weight

144.042258738

IUPAC Name

(2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid

Traditional Name

(2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H8O4/c1-4(2-6(9)10)5(8)3-7/h2,7H,3H2,1H3,(H,9,10)/b4-2-

InChI Key

DGMAEPWYEQFEII-RQOWECAXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Branched fatty acid
Methyl-branched fatty acid
Short-chain keto acid
Hydroxy fatty acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Acryloyl-group
Alpha-hydroxy ketone
Alpha,beta-unsaturated ketone
Enone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
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	15.4 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-0.13	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.22 m³·mol⁻¹	ChemAxon
Polarizability	13.1 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

HMDB0163711

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid (CFc000144119)

MOL for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

3D MOL for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

3D SDF for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

3D-SDF for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

PDB for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

3D PDB for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

SMILES for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

INCHI for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

Structure for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)

3D Structure for CFc000144119 ((2Z)-5-hydroxy-3-methyl-4-oxopent-2-enoic acid)