sodium 2-[4-(2-methylpropyl)phenyl]propanoate

C13H17NaO2 — CID 5338317

IUPACsodium 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyPTTPUWGBPLLBKW-UHFFFAOYSA-M
MW228.27 g/mol
LogP-1.26
Rot. Bonds4

About sodium 2-[4-(2-methylpropyl)phenyl]propanoate

sodium 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 5338317) has the molecular formula C13H17NaO2 and a molecular weight of 228.27 g/mol. Its IUPAC name is sodium 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID5338317
Molecular FormulaC13H17NaO2
Molecular Weight228.27 g/mol
Exact Mass228.11
IUPAC Namesodium 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyPTTPUWGBPLLBKW-UHFFFAOYSA-M
XLogP-1.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of sodium 2-[4-(2-methylpropyl)phenyl]propanoate (CID 5338317) is sodium 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for sodium 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for sodium 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is PTTPUWGBPLLBKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[4-(2-methylpropyl)phenyl]propanoate?
sodium 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 228.27 g/mol, XLogP of -1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 5338317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).