ChemFOnt: Showing chemical card for 2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid (CFc000151512)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:45 UTC

Chemfont ID

CFc000151512

Molecule Identification

Common Name

2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid

Definition

Based on a literature review very few articles have been published on 1,3-dibutyl acetylcitrate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dibutyl acetylcitric acid	Generator

Chemical Formula

C₁₆H₂₆O₈

Average Molecular Weight

346.376

Monoisotopic Molecular Weight

346.162767797

IUPAC Name

2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid

Traditional Name

2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H26O8/c1-4-6-8-22-13(18)10-16(15(20)21,24-12(3)17)11-14(19)23-9-7-5-2/h4-11H2,1-3H3,(H,20,21)

InChI Key

AXPPLWQNWVZZNB-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	1.96	ALOGPS
logP	2.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	82.06 m³·mol⁻¹	ChemAxon
Polarizability	35.98 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

HMDB0171104

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52085809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119026157

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-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid (CFc000151512)

MOL for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

3D MOL for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

3D SDF for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

3D-SDF for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

PDB for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

3D PDB for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

SMILES for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

INCHI for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

Structure for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)

3D Structure for CFc000151512 (2-(acetyloxy)-4-butoxy-2-(2-butoxy-2-oxoethyl)-4-oxobutanoic acid)