3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid

C13H15ClO4 — CID 79623384

IUPAC3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(=O)c1cc(Cl)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H15ClO4/c1-8(15)10-6-9(14)4-5-11(10)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyRQLOOBUFWMXTIG-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.03
Rot. Bonds5

About 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid

3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79623384) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
PubChem CID79623384
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(=O)c1cc(Cl)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H15ClO4/c1-8(15)10-6-9(14)4-5-11(10)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyRQLOOBUFWMXTIG-UHFFFAOYSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025
propan-2-yl 2-(2-acetyl-4-chlorophenoxy)acetate
CID 55021490
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437
1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
CID 103066099
1-[5-chloro-2-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
CID 115650917
1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone
CID 62073727
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
2-(2-acetyl-4-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 60758125
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid (CID 79623384) is 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid is CC(=O)c1cc(Cl)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is RQLOOBUFWMXTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-8(15)10-6-9(14)4-5-11(10)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid?
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 270.71 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).