ChemFOnt: Showing chemical card for 4-hydroxy-4-methylpentanoic acid (CFc000141523)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:59 UTC

Chemfont ID

CFc000141523

Molecule Identification

Common Name

4-hydroxy-4-methylpentanoic acid

Definition

4-hydroxy-4-methylpentanoic acid, also known as UMB 68 or UMB68 CPD, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 4-hydroxy-4-methylpentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-4-methylpentanoate	Generator
UMB 68	MeSH
UMB-68	MeSH
UMB68 CPD	MeSH

Chemical Formula

C₆H₁₂O₃

Average Molecular Weight

132.159

Monoisotopic Molecular Weight

132.078644246

IUPAC Name

4-hydroxy-4-methylpentanoic acid

Traditional Name

4-hydroxy-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC(O)=O

InChI Identifier

InChI=1S/C6H12O3/c1-6(2,9)4-3-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

InChI Key

PQJUMPXLDAZULJ-UHFFFAOYSA-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

Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Branched fatty acid
Tertiary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	199 g/L	ALOGPS
logP	0.21	ALOGPS
logP	0.18	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-2.6	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	3	ChemAxon
Refractivity	32.86 m³·mol⁻¹	ChemAxon
Polarizability	13.81 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

HMDB0161115

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

4-Hydroxy-4-methylpentanoic acid

METLIN ID

Not Available

PubChem Compound

23422947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-4-methylpentanoic acid (CFc000141523)

MOL for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

3D MOL for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

3D SDF for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

3D-SDF for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

PDB for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

3D PDB for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

SMILES for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

INCHI for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

Structure for CFc000141523 (4-hydroxy-4-methylpentanoic acid)

3D Structure for CFc000141523 (4-hydroxy-4-methylpentanoic acid)