ChemFOnt: Showing chemical card for 2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid (CFc000151554)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:49 UTC

Chemfont ID

CFc000151554

Molecule Identification

Common Name

2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid

Definition

2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoate	Generator
2-(Acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulphooxy)butoxy]ethyl}butanoate	Generator
2-(Acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulphooxy)butoxy]ethyl}butanoic acid	Generator

Chemical Formula

C₁₆H₂₆O₁₂S

Average Molecular Weight

442.43

Monoisotopic Molecular Weight

442.114497451

IUPAC Name

2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid

Traditional Name

2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC(CC(=O)OCCCCOS(O)(=O)=O)(OC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C16H26O12S/c1-3-4-7-25-13(18)10-16(15(20)21,28-12(2)17)11-14(19)26-8-5-6-9-27-29(22,23)24/h3-11H2,1-2H3,(H,20,21)(H,22,23,24)

InChI Key

NQZQDMJDZKKOFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid
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

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	0.68	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	179.8 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	93.98 m³·mol⁻¹	ChemAxon
Polarizability	42.73 Å³	ChemAxon
Number of Rings	0	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

HMDB0171146

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 2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid (CFc000151554)

MOL for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

3D MOL for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

3D SDF for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

3D-SDF for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

PDB for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

3D PDB for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

SMILES for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

INCHI for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

Structure for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)

3D Structure for CFc000151554 (2-(acetyloxy)-4-butoxy-4-oxo-2-{2-oxo-2-[4-(sulfooxy)butoxy]ethyl}butanoic acid)