Ibuprofen, (-)-

C13H18O2 — CID 114864

IUPAC(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
InChIInChI=1S/C13H18O2/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)/t10-/m1/s1
InChIKeyHEFNNWSXXWATRW-SNVBAGLBSA-N
MW206.28 g/mol
LogP3.50
Rot. Bonds4

About Ibuprofen, (-)-

Ibuprofen, (-)- (PubChem CID 114864) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound NameIbuprofen, (-)-
PubChem CID114864
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
InChIInChI=1S/C13H18O2/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)/t10-/m1/s1
InChIKeyHEFNNWSXXWATRW-SNVBAGLBSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity203

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Phenylacetic Acid
CID 999
4-Phenylbutyric Acid
CID 4775
Ibuprofen, (+-)-
CID 3672
Phenylpyruvic acid
CID 997
Benzenepropanoic acid
CID 107
Felbinac
CID 3332
Flurbiprofen
CID 3394
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Esflurbiprofen
CID 72099
Loxoprofen
CID 3965
Methyl phenylacetate
CID 7559

Frequently Asked Questions

What is the IUPAC name of Ibuprofen, (-)-?
The IUPAC name of Ibuprofen, (-)- (CID 114864) is (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for Ibuprofen, (-)-?
The canonical SMILES for Ibuprofen, (-)- is C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O.
What is the InChIKey of Ibuprofen, (-)-?
The InChIKey is HEFNNWSXXWATRW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O2/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)/t10-/m1/s1.
What are the key properties of Ibuprofen, (-)-?
Ibuprofen, (-)- has a molecular weight of 206.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Ibuprofen, (-)- is sourced from PubChem (CID 114864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).