ChemFOnt: Showing chemical card for 5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid (CFc000151575)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:50 UTC

Chemfont ID

CFc000151575

Molecule Identification

Common Name

5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid

Definition

5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoate	Generator
5-Butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulphooxy)acetyl]oxy}pentanoate	Generator
5-Butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulphooxy)acetyl]oxy}pentanoic acid	Generator

Chemical Formula

C₁₆H₂₆O₁₂S

Average Molecular Weight

442.43

Monoisotopic Molecular Weight

442.114497451

IUPAC Name

5-butoxy-3-(butyl carboxy)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid

Traditional Name

5-butoxy-3-(butyl carboxy)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC(CC(O)=O)(OC(=O)COS(O)(=O)=O)C(=O)OCCCC

InChI Identifier

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

InChI Key

VBIOLHHCOYZHIT-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.39	ALOGPS
logP	1.3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-6.8	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	93.75 m³·mol⁻¹	ChemAxon
Polarizability	42.19 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

HMDB0171167

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 5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid (CFc000151575)

MOL for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

3D MOL for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

3D SDF for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

3D-SDF for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

PDB for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

3D PDB for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

SMILES for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

INCHI for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

Structure for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)

3D Structure for CFc000151575 (5-butoxy-3-(butoxycarbonyl)-5-oxo-3-{[2-(sulfooxy)acetyl]oxy}pentanoic acid)