4-(4-chlorophenoxy)butanoic acid

C10H11ClO3 — CID 19077

IUPAC4-(4-chlorophenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKeySIYAHZSHQIPQLY-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.58
Rot. Bonds5

About 4-(4-chlorophenoxy)butanoic acid

4-(4-chlorophenoxy)butanoic acid (PubChem CID 19077) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)butanoic acid
PubChem CID19077
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name4-(4-chlorophenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKeySIYAHZSHQIPQLY-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.58
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-(4-chlorophenoxy)butanoic acid?
The IUPAC name of 4-(4-chlorophenoxy)butanoic acid (CID 19077) is 4-(4-chlorophenoxy)butanoic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)butanoic acid?
The canonical SMILES for 4-(4-chlorophenoxy)butanoic acid is O=C(O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)butanoic acid?
The InChIKey is SIYAHZSHQIPQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13).
What are the key properties of 4-(4-chlorophenoxy)butanoic acid?
4-(4-chlorophenoxy)butanoic acid has a molecular weight of 214.65 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)butanoic acid is sourced from PubChem (CID 19077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).