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

C11H13ClO2 — CID 12873600

IUPAC2-(3-chlorophenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyPDDSUKSQBULCTG-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.16
Rot. Bonds3

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

2-(3-chlorophenyl)-3-methylbutanoic acid (PubChem CID 12873600) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-methylbutanoic acid
PubChem CID12873600
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-(3-chlorophenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyPDDSUKSQBULCTG-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-(3-chlorophenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-methylbutanoic acid (CID 12873600) is 2-(3-chlorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-methylbutanoic acid?
The InChIKey is PDDSUKSQBULCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-(3-chlorophenyl)-3-methylbutanoic acid?
2-(3-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-(3-chlorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 12873600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).