ChemFOnt: Showing chemical card for 2,3-bis(Acetyloxy)propyl icosanoate (CFc000040399)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:52 UTC

Chemfont ID

CFc000040399

Molecule Identification

Common Name

2,3-bis(Acetyloxy)propyl icosanoate

Definition

2,3-bis(Acetyloxy)propyl icosanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Bis(acetyloxy)propyl icosanoic acid	Generator

Chemical Formula

C₂₇H₅₀O₆

Average Molecular Weight

470.6823

Monoisotopic Molecular Weight

470.360739332

IUPAC Name

2,3-bis(acetyloxy)propyl icosanoate

Traditional Name

2,3-bis(acetyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C27H50O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28/h26H,4-23H2,1-3H3

InChI Key

LXMJDNTZSSFUNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059930)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.9e-05 g/L	ALOGPS
logP	8.29	ALOGPS
logP	7.74	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	130.81 m³·mol⁻¹	ChemAxon
Polarizability	59.41 Å³	ChemAxon
Number of Rings	0	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

HMDB0059930

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

539924

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-bis(Acetyloxy)propyl icosanoate (CFc000040399)

MOL for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

3D MOL for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

3D SDF for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

3D-SDF for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

PDB for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

3D PDB for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

SMILES for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

INCHI for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

Structure for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)

3D Structure for CFc000040399 (2,3-bis(Acetyloxy)propyl icosanoate)