ChemFOnt: Showing chemical card for Tetrahydro-2,5-furan-diacetic acid (CFc000040242)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:37 UTC

Chemfont ID

CFc000040242

Molecule Identification

Common Name

Tetrahydro-2,5-furan-diacetic acid

Definition

Tetrahydro-2,5-furan-diacetic acid belongs to the family of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetrahydro-2,5-furan-diacetate	Generator
2-[5-(Carboxymethyl)oxolan-2-yl]acetate	Generator

Chemical Formula

C₈H₁₂O₅

Average Molecular Weight

188.1779

Monoisotopic Molecular Weight

188.068473494

IUPAC Name

2-[5-(carboxymethyl)oxolan-2-yl]acetic acid

Traditional Name

[5-(carboxymethyl)oxolan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1CCC(CC(O)=O)O1

InChI Identifier

InChI=1S/C8H12O5/c9-7(10)3-5-1-2-6(13-5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

InChI Key

CVYAVSIMBYOCGA-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
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
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

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059767)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	43.4 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.08	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	41.46 m³·mol⁻¹	ChemAxon
Polarizability	17.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059767

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

13220191

PDB ID

Not Available

ChEBI ID

89885

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tetrahydro-2,5-furan-diacetic acid (CFc000040242)

MOL for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

3D MOL for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

3D SDF for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

3D-SDF for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

PDB for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

3D PDB for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

SMILES for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

INCHI for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

Structure for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)

3D Structure for CFc000040242 (Tetrahydro-2,5-furan-diacetic acid)