ChemFOnt: Showing chemical card for 20-(3-octyloxiran-2-yl)icosanoic acid (CFc000155175)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:26 UTC

Chemfont ID

CFc000155175

Molecule Identification

Common Name

20-(3-octyloxiran-2-yl)icosanoic acid

Definition

20-(3-octyloxiran-2-yl)icosanoic acid 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 20-(3-octyloxiran-2-yl)icosanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
20-(3-Octyloxiran-2-yl)icosanoate	Generator

Chemical Formula

C₃₀H₅₈O₃

Average Molecular Weight

466.791

Monoisotopic Molecular Weight

466.438595728

IUPAC Name

20-(3-octyloxiran-2-yl)icosanoic acid

Traditional Name

20-(3-octyloxiran-2-yl)icosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1OC1CCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C30H58O3/c1-2-3-4-5-19-22-25-28-29(33-28)26-23-20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-24-27-30(31)32/h28-29H,2-27H2,1H3,(H,31,32)

InChI Key

CQADHEZTYNAZDF-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
Heterocyclic fatty acid
Epoxy fatty acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.6e-05 g/L	ALOGPS
logP	9.89	ALOGPS
logP	11.18	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	141.02 m³·mol⁻¹	ChemAxon
Polarizability	64.45 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

HMDB0174767

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 20-(3-octyloxiran-2-yl)icosanoic acid (CFc000155175)

MOL for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

3D MOL for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

3D SDF for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

3D-SDF for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

PDB for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

3D PDB for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

SMILES for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

INCHI for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

Structure for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)

3D Structure for CFc000155175 (20-(3-octyloxiran-2-yl)icosanoic acid)