ChemFOnt: Showing chemical card for (2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid (CFc000149281)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:59 UTC

Chemfont ID

CFc000149281

Molecule Identification

Common Name

(2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid

Definition

(2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic 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 (2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-5-[5-(Hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoate	Generator

Chemical Formula

C₁₀H₈O₃S

Average Molecular Weight

208.23

Monoisotopic Molecular Weight

208.019415292

IUPAC Name

(2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid

Traditional Name

(2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C#CC1=CC=C(CO)S1)=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C10H8O3S/c11-7-9-6-5-8(14-9)3-1-2-4-10(12)13/h2,4-6,11H,7H2,(H,12,13)/b4-2+

InChI Key

HMJRAZZITLCLHS-DUXPYHPUSA-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
Heterocyclic fatty acid
Hydroxy fatty acid
2,5-disubstituted thiophene
Unsaturated fatty acid
Thiophene
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Aromatic alcohol
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	1.59	ALOGPS
logP	1.81	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.18 m³·mol⁻¹	ChemAxon
Polarizability	21.31 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

HMDB0168873

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

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 (2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid (CFc000149281)

MOL for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

3D MOL for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

3D SDF for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

3D-SDF for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

PDB for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

3D PDB for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

SMILES for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

INCHI for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

Structure for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)

3D Structure for CFc000149281 ((2E)-5-[5-(hydroxymethyl)thiophen-2-yl]pent-2-en-4-ynoic acid)