ChemFOnt: Showing chemical card for 2-(2-Oxopropanoyloxy)propanoic acid (CFc000237632)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:08 UTC

Chemfont ID

CFc000237632

Molecule Identification

Common Name

2-(2-Oxopropanoyloxy)propanoic acid

Definition

2-[(2-oxopropanoyl)oxy]propanoic acid 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-oxopropanoyl)oxy]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-Oxopropanoyl)oxy]propanoate	Generator
2-(2-Oxopropanoyloxy)propanoate	Generator

Chemical Formula

C₆H₈O₅

Average Molecular Weight

160.125

Monoisotopic Molecular Weight

160.037173358

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H8O5/c1-3(7)6(10)11-4(2)5(8)9/h4H,1-2H3,(H,8,9)

InChI Key

OGSBZWITKXVLIV-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

Keto acid
Dicarboxylic acid or derivatives
Alpha-keto acid
Ketone
Carboxylic acid ester
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	31.6 g/L	ALOGPS
logP	0.02	ALOGPS
logP	0.49	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.34 m³·mol⁻¹	ChemAxon
Polarizability	14.1 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

HMDB0258108

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

54149437

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Oxopropanoyloxy)propanoic acid (CFc000237632)

MOL for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

3D MOL for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

3D SDF for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

3D-SDF for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

PDB for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

3D PDB for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

SMILES for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

INCHI for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

Structure for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)

3D Structure for CFc000237632 (2-(2-Oxopropanoyloxy)propanoic acid)