2-(4-chlorophenyl)-3-methylbutanoic acid

C11H13ClO2 — CID 16197

IUPAC2-(4-chlorophenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyVTJMSIIXXKNIDJ-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.16
Rot. Bonds3

About 2-(4-chlorophenyl)-3-methylbutanoic acid

2-(4-chlorophenyl)-3-methylbutanoic acid (PubChem CID 16197) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methylbutanoic acid
PubChem CID16197
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-(4-chlorophenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyVTJMSIIXXKNIDJ-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-methylbutanoic acid (CID 16197) is 2-(4-chlorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methylbutanoic acid?
The InChIKey is VTJMSIIXXKNIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-(4-chlorophenyl)-3-methylbutanoic acid?
2-(4-chlorophenyl)-3-methylbutanoic acid has a molecular weight of 212.68 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 16197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).