ChemFOnt: Showing chemical card for 2-(2-Hydroxy-1-oxopropoxy)propionic acid (CFc000226675)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:07 UTC

Chemfont ID

CFc000226675

Molecule Identification

Common Name

2-(2-Hydroxy-1-oxopropoxy)propionic acid

Definition

2-(2-Hydroxy-1-oxopropoxy)propionic acid, also known as 2-[(2-hydroxypropanoyl)oxy]propanoate or lactyl lactate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 2-(2-Hydroxy-1-oxopropoxy)propionic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Hydroxy-1-oxopropoxy)propionate	Generator
2-[(2-Hydroxypropanoyl)oxy]propanoate	HMDB
Lactyl lactate	HMDB

Chemical Formula

C₆H₁₀O₅

Average Molecular Weight

162.1406

Monoisotopic Molecular Weight

162.05282343

IUPAC Name

2-[(2-hydroxypropanoyl)oxy]propanoic acid

Traditional Name

lactic acid lactate

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)OC(C)C(O)=O

InChI Identifier

InChI=1S/C6H10O5/c1-3(7)6(10)11-4(2)5(8)9/h3-4,7H,1-2H3,(H,8,9)

InChI Key

OZZQHCBFUVFZGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	168 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.28	ChemAxon
logS	0.02	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.19 m³·mol⁻¹	ChemAxon
Polarizability	14.83 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

HMDB0247139

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69241

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Hydroxy-1-oxopropoxy)propionic acid (CFc000226675)

MOL for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

3D MOL for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

3D SDF for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

3D-SDF for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

PDB for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

3D PDB for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

SMILES for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

INCHI for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

Structure for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)

3D Structure for CFc000226675 (2-(2-Hydroxy-1-oxopropoxy)propionic acid)