ChemFOnt: Showing chemical card for 3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid (CFc000163787)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:56 UTC

Chemfont ID

CFc000163787

Molecule Identification

Common Name

3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid

Definition

SCHEMBL22074739 belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on SCHEMBL22074739.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(1E)-2-Carboxyeth-1-en-1-yl]oxirane-2-carboxylate	Generator

Chemical Formula

C₆H₆O₅

Average Molecular Weight

158.109

Monoisotopic Molecular Weight

158.021523293

IUPAC Name

3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid

Traditional Name

3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C(O)=O)C1OC1C(O)=O

InChI Identifier

InChI=1S/C6H6O5/c7-4(8)2-1-3-5(11-3)6(9)10/h1-3,5H,(H,7,8)(H,9,10)/b2-1+

InChI Key

ZHVKHJNVAIYRLG-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Oxirane carboxylic acids and derivatives

Direct Parent

Oxirane carboxylic acids

Alternative Parents

Substituents

Oxirane carboxylic acid
Dicarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	80.9 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-0.14	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.02 m³·mol⁻¹	ChemAxon
Polarizability	13.46 Å³	ChemAxon
Number of Rings	1	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

HMDB0183470

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

146661647

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid (CFc000163787)

MOL for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

3D MOL for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

3D SDF for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

3D-SDF for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

PDB for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

3D PDB for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

SMILES for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

INCHI for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

Structure for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)

3D Structure for CFc000163787 (3-[(1E)-2-carboxyeth-1-en-1-yl]oxirane-2-carboxylic acid)