2-[4-(2-methylpropyl)phenyl]propanoic acid

C13H18O2 — CID 3672

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IUPAC2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1
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)
InChIKeyHEFNNWSXXWATRW-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.07
Rot. Bonds4

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

2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 3672) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID3672
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1
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)
InChIKeyHEFNNWSXXWATRW-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phenylacetic Acid
CID 999
Phenylpyruvic acid
CID 997
4-Phenylbutyric Acid
CID 4775
Benzenepropanoic acid
CID 107
Felbinac
CID 3332
Flurbiprofen
CID 3394
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Loxoprofen
CID 3965
Esflurbiprofen
CID 72099
Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 3672) is 2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is HEFNNWSXXWATRW-UHFFFAOYSA-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).
What are the key properties of 2-[4-(2-methylpropyl)phenyl]propanoic acid?
2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 3672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).