Ibuprofen (sodium)

C13H18NaO2 — CID 45052535

IUPAC—
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);
InChIKeyVYBJYTLOZWAVMJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.69
Rot. Bonds4

About Ibuprofen (sodium)

Ibuprofen (sodium) (PubChem CID 45052535) has the molecular formula C13H18NaO2 and a molecular weight of 229.28 g/mol.

Molecular Properties

Compound NameIbuprofen (sodium)
PubChem CID45052535
Molecular FormulaC13H18NaO2
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name—
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);
InChIKeyVYBJYTLOZWAVMJ-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of Ibuprofen (sodium)?
The IUPAC name of Ibuprofen (sodium) (CID 45052535) is not available.
What is the SMILES notation for Ibuprofen (sodium)?
The canonical SMILES for Ibuprofen (sodium) is CC(C)Cc1ccc(C(C)C(=O)O)cc1.[Na].
What is the InChIKey of Ibuprofen (sodium)?
The InChIKey is VYBJYTLOZWAVMJ-UHFFFAOYSA-N. 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);.
What are the key properties of Ibuprofen (sodium)?
Ibuprofen (sodium) has a molecular weight of 229.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Ibuprofen (sodium) is sourced from PubChem (CID 45052535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).