potassium 4-(4-methylphenoxy)butanoate

C11H13KO3 — CID 19205465

IUPACpotassium 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)[O-])cc1.[K+]
InChIInChI=1S/C11H14O3.K/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13;/h4-7H,2-3,8H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyHSHXBCDIFUCERP-UHFFFAOYSA-M
MW232.32 g/mol
LogP-2.09
Rot. Bonds5

About potassium 4-(4-methylphenoxy)butanoate

potassium 4-(4-methylphenoxy)butanoate (PubChem CID 19205465) has the molecular formula C11H13KO3 and a molecular weight of 232.32 g/mol. Its IUPAC name is potassium 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Namepotassium 4-(4-methylphenoxy)butanoate
PubChem CID19205465
Molecular FormulaC11H13KO3
Molecular Weight232.32 g/mol
Exact Mass232.05
IUPAC Namepotassium 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)[O-])cc1.[K+]
InChIInChI=1S/C11H14O3.K/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13;/h4-7H,2-3,8H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyHSHXBCDIFUCERP-UHFFFAOYSA-M
XLogP-2.09
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 5-2.09
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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Related Compounds

4-(4-ethoxyphenoxy)butanoate
CID 2392386
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
potassium 4-pyridin-4-yloxybutanoate
CID 23703747
lithium 2-(4-methylphenoxy)acetate
CID 19205665
5-(4-chlorophenoxy)pentanoate
CID 7037411
N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718
4-(4-nonylphenoxy)butanoate
CID 22965467
4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
CID 154693907
N-methoxy-N-methyl-4-(4-methylphenoxy)butanamide
CID 23551672
tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate
CID 169019328
1-hydroxy-4-(4-methylphenoxy)butan-2-one
CID 95437360

Frequently Asked Questions

What is the IUPAC name of potassium 4-(4-methylphenoxy)butanoate?
The IUPAC name of potassium 4-(4-methylphenoxy)butanoate (CID 19205465) is potassium 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for potassium 4-(4-methylphenoxy)butanoate?
The canonical SMILES for potassium 4-(4-methylphenoxy)butanoate is Cc1ccc(OCCCC(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-(4-methylphenoxy)butanoate?
The InChIKey is HSHXBCDIFUCERP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3.K/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13;/h4-7H,2-3,8H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of potassium 4-(4-methylphenoxy)butanoate?
potassium 4-(4-methylphenoxy)butanoate has a molecular weight of 232.32 g/mol, XLogP of -2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 19205465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).