ChemFOnt: Showing chemical card for 2-Carboxyoxypropanoic acid (CFc000237244)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:26 UTC

Chemfont ID

CFc000237244

Molecule Identification

Common Name

2-Carboxyoxypropanoic acid

Definition

2-(carboxyoxy)propanoic acid belongs to the class of organic compounds known as carbonic acid monoesters. Carbonic acid monoesters are compounds comprising the carbonic acid monoester functional group. Based on a literature review very few articles have been published on 2-(carboxyoxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Carboxyoxy)propanoate	Generator
2-Carboxyoxypropanoate	Generator

Chemical Formula

C₄H₆O₅

Average Molecular Weight

134.087

Monoisotopic Molecular Weight

134.021523293

IUPAC Name

2-(carboxyoxy)propanoic acid

Traditional Name

2-(carboxyoxy)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C4H6O5/c1-2(3(5)6)9-4(7)8/h2H,1H3,(H,5,6)(H,7,8)

InChI Key

KHSYXLQFSBITHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbonic acid monoesters. Carbonic acid monoesters are compounds comprising the carbonic acid monoester functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Carbonic acid monoesters

Direct Parent

Carbonic acid monoesters

Alternative Parents

Substituents

Carbonic acid monoester
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
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	125 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.44	ChemAxon
logS	-0.03	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	24.85 m³·mol⁻¹	ChemAxon
Polarizability	10.97 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

HMDB0257720

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11582128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22712749

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Carboxyoxypropanoic acid (CFc000237244)

MOL for CFc000237244 (2-Carboxyoxypropanoic acid)

3D MOL for CFc000237244 (2-Carboxyoxypropanoic acid)

3D SDF for CFc000237244 (2-Carboxyoxypropanoic acid)

3D-SDF for CFc000237244 (2-Carboxyoxypropanoic acid)

PDB for CFc000237244 (2-Carboxyoxypropanoic acid)

3D PDB for CFc000237244 (2-Carboxyoxypropanoic acid)

SMILES for CFc000237244 (2-Carboxyoxypropanoic acid)

INCHI for CFc000237244 (2-Carboxyoxypropanoic acid)

Structure for CFc000237244 (2-Carboxyoxypropanoic acid)

3D Structure for CFc000237244 (2-Carboxyoxypropanoic acid)