2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid

C13H18O3 — CID 45117195

IUPAC2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(O)C(C)C)cc1
InChIInChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)
InChIKeyRMOQYHYFRKTDRI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid

2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid (PubChem CID 45117195) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid
PubChem CID45117195
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(O)C(C)C)cc1
InChIInChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)
InChIKeyRMOQYHYFRKTDRI-UHFFFAOYSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid (CID 45117195) is 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(O)C(C)C)cc1.
What is the InChIKey of 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid?
The InChIKey is RMOQYHYFRKTDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16).
What are the key properties of 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid?
2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 45117195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).