ChemFOnt: Showing chemical card for 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CFc000338227)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:34 UTC

Chemfont ID

CFc000338227

Molecule Identification

Common Name

3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid

Definition

3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid, also known as CMPF or U(3,3), belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CMPF	ChEBI
3-Carboxy-4-methyl-5-propyl-2-furanpropionate	Generator
3-Carboxy-4-methyl-5-propyl-2-furan-propanoate	HMDB
U(3,3)	HMDB
CMPFPA	HMDB
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid	HMDB
Propylurofuranic acid	HMDB
3-Carboxy-4-methyl-5-propyl-2-furanpropanoate	HMDB
2-(2-Carboxyethyl)-4-methyl-4-propylfuran-3-carboxylic acid	HMDB
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid	HMDB, ChEBI

Chemical Formula

C₁₂H₁₆O₅

Average Molecular Weight

240.2524

Monoisotopic Molecular Weight

240.099773622

IUPAC Name

2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

Traditional Name

2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1

InChI Identifier

InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

InChI Key

WMCQWXZMVIETAO-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
Dicarboxylic acid or derivatives
Furan
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:41254 )
furoic acid (CHEBI:41254 )
Heterocyclic fatty acids (LMFA01150004 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Aquatic origin

Fish

Fish (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.68	ALOGPS
logP	2.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.87	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	6	ChemAxon
Refractivity	61.08 m³·mol⁻¹	ChemAxon
Polarizability	25.26 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

HMDB0061112

DrugBank ID

DB07517

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093609

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

123979

PDB ID

Not Available

ChEBI ID

41254

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CFc000338227)

MOL for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

3D MOL for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

3D SDF for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

3D-SDF for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

PDB for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

3D PDB for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

SMILES for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

INCHI for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

Structure for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)

3D Structure for CFc000338227 (3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid)