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

C11H13ClO3 — CID 5131077

IUPAC2-(4-chlorophenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H13ClO3/c1-7(2)10(11(13)14)15-9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKeyYIDWVTSSFOIVPL-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.83
Rot. Bonds4

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

2-(4-chlorophenoxy)-3-methylbutanoic acid (PubChem CID 5131077) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-3-methylbutanoic acid
PubChem CID5131077
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name2-(4-chlorophenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H13ClO3/c1-7(2)10(11(13)14)15-9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKeyYIDWVTSSFOIVPL-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-3-methylbutanoic acid?
The IUPAC name of 2-(4-chlorophenoxy)-3-methylbutanoic acid (CID 5131077) is 2-(4-chlorophenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-3-methylbutanoic acid is CC(C)C(Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chlorophenoxy)-3-methylbutanoic acid?
The InChIKey is YIDWVTSSFOIVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7(2)10(11(13)14)15-9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-(4-chlorophenoxy)-3-methylbutanoic acid?
2-(4-chlorophenoxy)-3-methylbutanoic acid has a molecular weight of 228.67 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 5131077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).