ChemFOnt: Showing chemical card for 3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid (CFc000223947)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:01 UTC

Chemfont ID

CFc000223947

Molecule Identification

Common Name

3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid

Definition

2-(2-carboxyethyl)-5-ethyl-4-methylfuran-3-carboxylic acid belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Based on a literature review very few articles have been published on 2-(2-carboxyethyl)-5-ethyl-4-methylfuran-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Carboxyethyl)-5-ethyl-4-methylfuran-3-carboxylate	Generator
3-Carboxy-4-methyl-5-ethyl-2-furanpropionate	Generator
3-CMEFP	MeSH

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.228

Monoisotopic Molecular Weight

226.084123551

IUPAC Name

2-(2-carboxyethyl)-5-ethyl-4-methylfuran-3-carboxylic acid

Traditional Name

2-(2-carboxyethyl)-5-ethyl-4-methylfuran-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1

InChI Identifier

InChI=1S/C11H14O5/c1-3-7-6(2)10(11(14)15)8(16-7)4-5-9(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)

InChI Key

LOHNKCJVXLFVMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
Furoic acid or derivatives
Furan-3-carboxylic acid
Furan-3-carboxylic acid or derivatives
Furoic acid
Furan
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.48 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.85	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.48 m³·mol⁻¹	ChemAxon
Polarizability	23.1 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

HMDB0244411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2340089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082710

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid (CFc000223947)

MOL for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

3D MOL for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

3D SDF for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

3D-SDF for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

PDB for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

3D PDB for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

SMILES for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

INCHI for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

Structure for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)

3D Structure for CFc000223947 (3-Carboxy-4-methyl-5-ethyl-2-furanpropionic acid)