sodium 4-(4-chloro-2-methylphenoxy)butanoate

C11H12ClNaO3 — CID 23675729

IUPACsodium 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)[O-].[Na+]
InChIInChI=1S/C11H13ClO3.Na/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;/h4-5,7H,2-3,6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyGABUSZPTCJGKGB-UHFFFAOYSA-M
MW250.66 g/mol
LogP-1.44
Rot. Bonds5

About sodium 4-(4-chloro-2-methylphenoxy)butanoate

sodium 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 23675729) has the molecular formula C11H12ClNaO3 and a molecular weight of 250.66 g/mol. Its IUPAC name is sodium 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Namesodium 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID23675729
Molecular FormulaC11H12ClNaO3
Molecular Weight250.66 g/mol
Exact Mass250.04
IUPAC Namesodium 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)[O-].[Na+]
InChIInChI=1S/C11H13ClO3.Na/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;/h4-5,7H,2-3,6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyGABUSZPTCJGKGB-UHFFFAOYSA-M
XLogP-1.44
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 5-1.44
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-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of sodium 4-(4-chloro-2-methylphenoxy)butanoate (CID 23675729) is sodium 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for sodium 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for sodium 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is GABUSZPTCJGKGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13ClO3.Na/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;/h4-5,7H,2-3,6H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(4-chloro-2-methylphenoxy)butanoate?
sodium 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 250.66 g/mol, XLogP of -1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 23675729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).