4-(2-chloro-4-methylphenoxy)butanoic acid

C11H13ClO3 — CID 54793000

IUPAC4-(2-chloro-4-methylphenoxy)butanoic acid
SMILESCc1ccc(OCCCC(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO3/c1-8-4-5-10(9(12)7-8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyLCJRUFKEVHYJBQ-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.89
Rot. Bonds5

About 4-(2-chloro-4-methylphenoxy)butanoic acid

4-(2-chloro-4-methylphenoxy)butanoic acid (PubChem CID 54793000) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenoxy)butanoic acid
PubChem CID54793000
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Name4-(2-chloro-4-methylphenoxy)butanoic acid
SMILESCc1ccc(OCCCC(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO3/c1-8-4-5-10(9(12)7-8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyLCJRUFKEVHYJBQ-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenoxy)butanoic acid?
The IUPAC name of 4-(2-chloro-4-methylphenoxy)butanoic acid (CID 54793000) is 4-(2-chloro-4-methylphenoxy)butanoic acid.
What is the SMILES notation for 4-(2-chloro-4-methylphenoxy)butanoic acid?
The canonical SMILES for 4-(2-chloro-4-methylphenoxy)butanoic acid is Cc1ccc(OCCCC(=O)O)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylphenoxy)butanoic acid?
The InChIKey is LCJRUFKEVHYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-8-4-5-10(9(12)7-8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 4-(2-chloro-4-methylphenoxy)butanoic acid?
4-(2-chloro-4-methylphenoxy)butanoic acid has a molecular weight of 228.68 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenoxy)butanoic acid is sourced from PubChem (CID 54793000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).