ChemFOnt: Showing chemical card for 3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid (CFc000151513)

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

CFc000151513

Molecule Identification

Common Name

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

Definition

1,2-dibutyl acetylcitrate 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 1,2-dibutyl acetylcitrate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dibutyl acetylcitric acid	Generator

Chemical Formula

C₁₆H₂₆O₈

Average Molecular Weight

346.376

Monoisotopic Molecular Weight

346.162767797

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

IFTDWIBTXLYNHB-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
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	0.18 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.06	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-6.7	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	35.77 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

HMDB0171105

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52085807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53913988

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)-5-oxopentanoic acid (CFc000151513)

MOL for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

3D MOL for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

3D SDF for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

3D-SDF for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

PDB for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

3D PDB for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

SMILES for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

INCHI for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

Structure for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)

3D Structure for CFc000151513 (3-(acetyloxy)-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoic acid)