sodium 4-(2,4-dichlorophenoxy)butanoate

C10H9Cl2NaO3 — CID 23700088

IUPACsodium 4-(2,4-dichlorophenoxy)butanoate
SMILESO=C([O-])CCCOc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C10H10Cl2O3.Na/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;/h3-4,6H,1-2,5H2,(H,13,14);/q;+1/p-1
InChIKeyPPKIJAQKBAYNNL-UHFFFAOYSA-M
MW271.07 g/mol
LogP-1.09
Rot. Bonds5

About sodium 4-(2,4-dichlorophenoxy)butanoate

sodium 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 23700088) has the molecular formula C10H9Cl2NaO3 and a molecular weight of 271.07 g/mol. Its IUPAC name is sodium 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Namesodium 4-(2,4-dichlorophenoxy)butanoate
PubChem CID23700088
Molecular FormulaC10H9Cl2NaO3
Molecular Weight271.07 g/mol
Exact Mass269.98
IUPAC Namesodium 4-(2,4-dichlorophenoxy)butanoate
SMILESO=C([O-])CCCOc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C10H10Cl2O3.Na/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;/h3-4,6H,1-2,5H2,(H,13,14);/q;+1/p-1
InChIKeyPPKIJAQKBAYNNL-UHFFFAOYSA-M
XLogP-1.09
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of sodium 4-(2,4-dichlorophenoxy)butanoate (CID 23700088) is sodium 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for sodium 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for sodium 4-(2,4-dichlorophenoxy)butanoate is O=C([O-])CCCOc1ccc(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is PPKIJAQKBAYNNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10Cl2O3.Na/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;/h3-4,6H,1-2,5H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(2,4-dichlorophenoxy)butanoate?
sodium 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 271.07 g/mol, XLogP of -1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 23700088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).