ChemFOnt: Showing chemical card for 6-(2-Prop-2-ynoxyphenyl)hexanoic acid (CFc000236243)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:36 UTC

Chemfont ID

CFc000236243

Molecule Identification

Common Name

6-(2-Prop-2-ynoxyphenyl)hexanoic acid

Definition

6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[2-(Prop-2-yn-1-yloxy)phenyl]hexanoate	Generator
6-(2-Prop-2-ynoxyphenyl)hexanoate	Generator
cis-Propenylphosphonate	MeSH
Propenylphosphonic acid	MeSH
Propenylphosphonic acid, (e)-isomer	MeSH
trans-Propenylphosphonate	MeSH

Chemical Formula

C₁₅H₁₈O₃

Average Molecular Weight

246.306

Monoisotopic Molecular Weight

246.12559444

IUPAC Name

6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid

Traditional Name

6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCC1=CC=CC=C1OCC#C

InChI Identifier

InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)

InChI Key

CUNYTKVXYZYERK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Medium-chain fatty acid
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Acetylide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.014 g/L	ALOGPS
logP	3.04	ALOGPS
logP	3.46	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.81 m³·mol⁻¹	ChemAxon
Polarizability	27.49 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

HMDB0256719

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21378683

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 6-(2-Prop-2-ynoxyphenyl)hexanoic acid (CFc000236243)

MOL for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

3D MOL for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

3D SDF for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

3D-SDF for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

PDB for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

3D PDB for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

SMILES for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

INCHI for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

Structure for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)

3D Structure for CFc000236243 (6-(2-Prop-2-ynoxyphenyl)hexanoic acid)