potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

C26H35KO4 — CID 46175191

IUPACpotassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[K+]
InChIInChI=1S/2C13H18O2.K/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);/q;;+1/p-1
InChIKeyTWLLMBOEZGIZRV-UHFFFAOYSA-M
MW450.66 g/mol
LogP1.82
Rot. Bonds8

About potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 46175191) has the molecular formula C26H35KO4 and a molecular weight of 450.66 g/mol. Its IUPAC name is potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Namepotassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID46175191
Molecular FormulaC26H35KO4
Molecular Weight450.66 g/mol
Exact Mass450.22
IUPAC Namepotassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[K+]
InChIInChI=1S/2C13H18O2.K/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);/q;;+1/p-1
InChIKeyTWLLMBOEZGIZRV-UHFFFAOYSA-M
XLogP1.82
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
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(2R)-2,5-diamino-5-oxopentanoic acid;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
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(2R)-2,5-diamino-5-oxopentanoic acid;(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
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2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009

Frequently Asked Questions

What is the IUPAC name of potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 46175191) is potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[K+].
What is the InChIKey of potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is TWLLMBOEZGIZRV-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H18O2.K/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);/q;;+1/p-1.
What are the key properties of potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 450.66 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 46175191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).