ChemFOnt: Showing chemical card for 3-(acetyloxy)-3-methylbutanoic acid (CFc000155796)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:23 UTC

Chemfont ID

CFc000155796

Molecule Identification

Common Name

3-(acetyloxy)-3-methylbutanoic acid

Definition

ss-Acetoxyisovaleriansaure is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Acetoxy isovalerate	Generator
b-Acetoxy isovaleric acid	Generator
beta-Acetoxy isovalerate	Generator
β-acetoxy isovalerate	Generator
β-acetoxy isovaleric acid	Generator

Chemical Formula

C₇H₁₂O₄

Average Molecular Weight

160.169

Monoisotopic Molecular Weight

160.073558866

IUPAC Name

3-(acetyloxy)-3-methylbutanoic acid

Traditional Name

3-(acetyloxy)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H12O4/c1-5(8)11-7(2,3)4-6(9)10/h4H2,1-3H3,(H,9,10)

InChI Key

LFJRRVBIFJBMJO-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	19.7 g/L	ALOGPS
logP	0.8	ALOGPS
logP	0.33	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	4.31	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	37.25 m³·mol⁻¹	ChemAxon
Polarizability	15.7 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

HMDB0175388

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

9855555

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(acetyloxy)-3-methylbutanoic acid (CFc000155796)

MOL for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

3D MOL for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

3D SDF for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

3D-SDF for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

PDB for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

3D PDB for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

SMILES for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

INCHI for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

Structure for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)

3D Structure for CFc000155796 (3-(acetyloxy)-3-methylbutanoic acid)