ChemFOnt: Showing chemical card for 2-formyl-3-hydroxy-2-methylpropanoic acid (CFc000126063)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:10 UTC

Chemfont ID

CFc000126063

Molecule Identification

Common Name

2-formyl-3-hydroxy-2-methylpropanoic acid

Definition

SCHEMBL17123851 belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review a significant number of articles have been published on SCHEMBL17123851.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₈O₄

Average Molecular Weight

132.115

Monoisotopic Molecular Weight

132.042258738

IUPAC Name

2-formyl-3-hydroxy-2-methylpropanoic acid

Traditional Name

2-formyl-3-hydroxy-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CO)(C=O)C(O)=O

InChI Identifier

InChI=1S/C5H8O4/c1-5(2-6,3-7)4(8)9/h2,7H,3H2,1H3,(H,8,9)

InChI Key

VKRDVSCXEJPXST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145654)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	270 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-0.67	ChemAxon
logS	0.31	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-2.9	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	28.91 m³·mol⁻¹	ChemAxon
Polarizability	11.86 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

HMDB0145654

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

88920898

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-formyl-3-hydroxy-2-methylpropanoic acid (CFc000126063)

MOL for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

3D MOL for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

3D SDF for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

3D-SDF for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

PDB for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

3D PDB for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

SMILES for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

INCHI for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

Structure for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)

3D Structure for CFc000126063 (2-formyl-3-hydroxy-2-methylpropanoic acid)