ChemFOnt: Showing chemical card for 15-(4-Iodophenyl)pentadecanoic acid (CFc000224197)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:28 UTC

Chemfont ID

CFc000224197

Molecule Identification

Common Name

15-(4-Iodophenyl)pentadecanoic acid

Definition

15-(4-Iodophenyl)pentadecanoic acid, also known as IPPA or 123i-pppa, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 15-(4-Iodophenyl)pentadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
15-(4-Iodophenyl)pentadecanoate	Generator
123I-pppa	HMDB
4-(Iodophenyl)pentadecanoic acid	HMDB
IPPA	HMDB
OIPPDA	HMDB
Iodo-para-phenyldecanoic acid	HMDB
Omega-(4-iodophenyl)pentadecanoic acid	HMDB
Omega-(4-iodophenyl)pentadecanoic acid, 123I-labeled CPD	HMDB
Omega-(4-iodophenyl)pentadecanoic acid, 125I-labeled CPD	HMDB
Omega-(4-iodophenyl)pentadecanoic acid, 131I-labeled CPD	HMDB
Omega-(p-iodophenyl)pentadecanoic acid	HMDB
p-IPPA	HMDB

Chemical Formula

C₂₁H₃₃IO₂

Average Molecular Weight

444.397

Monoisotopic Molecular Weight

444.15253

IUPAC Name

15-(4-iodophenyl)pentadecanoic acid

Traditional Name

15-(4-iodophenyl)pentadecanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCCCC1=CC=C(I)C=C1

InChI Identifier

InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)

InChI Key

YAONEUNUMVOKNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Halobenzene
Iodobenzene
Halogenated fatty acid
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organohalogen compound
Organoiodide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.6e-06 g/L	ALOGPS
logP	7.3	ALOGPS
logP	8.32	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	4.95	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	15	ChemAxon
Refractivity	110.54 m³·mol⁻¹	ChemAxon
Polarizability	47.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244661

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123810

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 15-(4-Iodophenyl)pentadecanoic acid (CFc000224197)

MOL for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

3D MOL for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

3D SDF for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

3D-SDF for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

PDB for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

3D PDB for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

SMILES for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

INCHI for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

Structure for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)

3D Structure for CFc000224197 (15-(4-Iodophenyl)pentadecanoic acid)