ChemFOnt: Showing chemical card for 2-Propyl-2,4-pentadienoic acid (CFc000041113)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:57 UTC

Chemfont ID

CFc000041113

Molecule Identification

Common Name

2-Propyl-2,4-pentadienoic acid

Definition

839

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Diene-vpa	Kegg
2-Propyl-2,4-pentadienoate	Generator
2-Propyl-2,4-pentadienoic acid, (e)-isomer	HMDB
2-PPDA	HMDB
2-Propyl-2,4-pentadienoic acid, (Z)-isomer	HMDB

Chemical Formula

C₈H₁₂O₂

Average Molecular Weight

140.1797

Monoisotopic Molecular Weight

140.083729628

IUPAC Name

(2E)-2-propylpenta-2,4-dienoic acid

Traditional Name

2,4-Diene-VPA

CAS Registry Number

72010-18-5

SMILES

CCC\C(=C/C=C)C(O)=O

InChI Identifier

InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+

InChI Key

UUILWXIBBZVJDU-FNORWQNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl-branched fatty acid (CHEBI:80642 )
Branched fatty acids (C16656 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060682)

Organ

Liver (HMDB: HMDB0060682)
Kidney (HMDB: HMDB0060682)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060682)

Cellular substructure

Membrane (HMDB: HMDB0060682)

Source

Endogenous

Endogenous (HMDB: HMDB0060682)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Valproic Acid Metabolism Pathway (PathBank: SMP0000635)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.49 g/L	ALOGPS
logP	2.28	ALOGPS
logP	2.34	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	5.09	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	4	ChemAxon
Refractivity	41.17 m³·mol⁻¹	ChemAxon
Polarizability	15.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060682

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

C16656

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441809

PDB ID

Not Available

ChEBI ID

80642

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Propyl-2,4-pentadienoic acid (CFc000041113)

MOL for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

3D MOL for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

3D SDF for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

3D-SDF for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

PDB for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

3D PDB for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

SMILES for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

INCHI for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

Structure for CFc000041113 (2-Propyl-2,4-pentadienoic acid)

3D Structure for CFc000041113 (2-Propyl-2,4-pentadienoic acid)