ChemFOnt: Showing chemical card for 2-(5-Fluoropentyl)-2-methylmalonic acid (CFc000234323)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:06 UTC

Chemfont ID

CFc000234323

Molecule Identification

Common Name

2-(5-Fluoropentyl)-2-methylmalonic acid

Definition

2-(5-fluoropentyl)-2-methylmalonic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 2-(5-fluoropentyl)-2-methylmalonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(5-Fluoropentyl)-2-methylmalonate	Generator

Chemical Formula

C₉H₁₅FO₄

Average Molecular Weight

206.213

Monoisotopic Molecular Weight

206.095437126

IUPAC Name

2-(5-fluoropentyl)-2-methylpropanedioic acid

Traditional Name

2-(5-fluoropentyl)-2-methylpropanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCF)(C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)

InChI Key

BOYGOAXVKOOCKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Halogenated fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Organic oxide
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	5.78 g/L	ALOGPS
logP	0.46	ALOGPS
logP	2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.7 m³·mol⁻¹	ChemAxon
Polarizability	20.02 Å³	ChemAxon
Number of Rings	0	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

HMDB0254798

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29212118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57514438

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(5-Fluoropentyl)-2-methylmalonic acid (CFc000234323)

MOL for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D MOL for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D SDF for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D-SDF for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

PDB for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D PDB for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

SMILES for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

INCHI for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

Structure for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D Structure for CFc000234323 (2-(5-Fluoropentyl)-2-methylmalonic acid)