ChemFOnt: Showing chemical card for 4-Pentenoic acid, 2-fluoro-2-propyl- (CFc000226103)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:04 UTC

Chemfont ID

CFc000226103

Molecule Identification

Common Name

4-Pentenoic acid, 2-fluoro-2-propyl-

Definition

2-fluoro-2-propylpent-4-enoic acid belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br). Based on a literature review a significant number of articles have been published on 2-fluoro-2-propylpent-4-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Fluoro-2-propylpent-4-enoate	Generator
2-Fluoro-2-propyl-4-pentenoic acid	MeSH
alpha-Fluoro-4-ene vpa	MeSH
alpha-Fluoro-4-ene valproic acid	MeSH

Chemical Formula

C₈H₁₃FO₂

Average Molecular Weight

160.188

Monoisotopic Molecular Weight

160.089957822

IUPAC Name

2-fluoro-2-propylpent-4-enoic acid

Traditional Name

2-fluoro-2-propylpent-4-enoic acid

CAS Registry Number

Not Available

SMILES

CCCC(F)(CC=C)C(O)=O

InChI Identifier

InChI=1S/C8H13FO2/c1-3-5-8(9,6-4-2)7(10)11/h3H,1,4-6H2,2H3,(H,10,11)

InChI Key

CYSFMOXXKZIWLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Halogenated fatty acids

Alternative Parents

Substituents

Branched fatty acid
Halogenated fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organofluoride
Organohalogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl fluoride
Alkyl halide
Organooxygen compound
Hydrocarbon derivative
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	3.73 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.48	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.16 m³·mol⁻¹	ChemAxon
Polarizability	16.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8527419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Pentenoic acid, 2-fluoro-2-propyl- (CFc000226103)

MOL for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

3D MOL for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

3D SDF for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

3D-SDF for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

PDB for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

3D PDB for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

SMILES for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

INCHI for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

Structure for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)

3D Structure for CFc000226103 (4-Pentenoic acid, 2-fluoro-2-propyl-)