ChemFOnt: Showing chemical card for 2-(acetyloxy)-3-methylbutanoic acid (CFc000145418)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:14 UTC

Chemfont ID

CFc000145418

Molecule Identification

Common Name

2-(acetyloxy)-3-methylbutanoic acid

Definition

2-(acetyloxy)-3-methylButanoic acid belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2-(acetyloxy)-3-methylButanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Acetyloxy)-3-methylbutanoate	Generator
2-Acetoxy-3-methylbutanoate	Generator

Chemical Formula

C₇H₁₂O₄

Average Molecular Weight

160.169

Monoisotopic Molecular Weight

160.073558866

IUPAC Name

2-(acetyloxy)-3-methylbutanoic acid

Traditional Name

2-(acetyloxy)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(OC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C7H12O4/c1-4(2)6(7(9)10)11-5(3)8/h4,6H,1-3H3,(H,9,10)

InChI Key

SHYABMSJIGYKIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
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	25.9 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.86	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.99 m³·mol⁻¹	ChemAxon
Polarizability	15.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0165010

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

13919216

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(acetyloxy)-3-methylbutanoic acid (CFc000145418)

MOL for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

3D MOL for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

3D SDF for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

3D-SDF for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

PDB for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

3D PDB for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

SMILES for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

INCHI for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

Structure for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)

3D Structure for CFc000145418 (2-(acetyloxy)-3-methylbutanoic acid)