ChemFOnt: Showing chemical card for 4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid (CFc000127653)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:55:38 UTC

Chemfont ID

CFc000127653

Molecule Identification

Common Name

4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid

Definition

4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[3-(8-Hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoate	Generator

Chemical Formula

C₁₄H₁₄O₄

Average Molecular Weight

246.262

Monoisotopic Molecular Weight

246.089208931

IUPAC Name

4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid

Traditional Name

4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

OCC#CC#CC#CCC1OC1CCCC(O)=O

InChI Identifier

InChI=1S/C14H14O4/c15-11-6-4-2-1-3-5-8-12-13(18-12)9-7-10-14(16)17/h12-13,15H,7-11H2,(H,16,17)

InChI Key

AXBCECPTWYIGBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Epoxy fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147244)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.54	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.26 m³·mol⁻¹	ChemAxon
Polarizability	27.53 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

HMDB0147244

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 4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid (CFc000127653)

MOL for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D MOL for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D SDF for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D-SDF for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

PDB for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D PDB for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

SMILES for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

INCHI for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

Structure for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D Structure for CFc000127653 (4-[3-(8-hydroxyocta-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)