ChemFOnt: Showing chemical card for 3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid (CFc000151530)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:46 UTC

Chemfont ID

CFc000151530

Molecule Identification

Common Name

3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid

Definition

Based on a literature review very few articles have been published on 3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoate	Generator

Chemical Formula

C₁₆H₂₆O₉

Average Molecular Weight

362.375

Monoisotopic Molecular Weight

362.157682417

IUPAC Name

3-(acetyloxy)-5-butoxy-3-(butyl carboxy)-2-hydroxy-5-oxopentanoic acid

Traditional Name

3-(acetyloxy)-5-butoxy-3-(butyl carboxy)-2-hydroxy-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H26O9/c1-4-6-8-23-12(18)10-16(25-11(3)17,13(19)14(20)21)15(22)24-9-7-5-2/h13,19H,4-10H2,1-3H3,(H,20,21)

InChI Key

JBQUKYOKVZKTLD-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	0.83 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.34	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	83.4 m³·mol⁻¹	ChemAxon
Polarizability	36.58 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

HMDB0171122

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 3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid (CFc000151530)

MOL for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

3D MOL for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

3D SDF for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

3D-SDF for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

PDB for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

3D PDB for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

SMILES for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

INCHI for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

Structure for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)

3D Structure for CFc000151530 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-2-hydroxy-5-oxopentanoic acid)