2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid

C13H18O3 — CID 71312545

IUPAC2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
SMILESCC(CO)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyHFAIHLSDLUYLQA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.05
Rot. Bonds5

About 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid

2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid (PubChem CID 71312545) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
PubChem CID71312545
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
SMILESCC(CO)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyHFAIHLSDLUYLQA-UHFFFAOYSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid (CID 71312545) is 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid is CC(CO)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid?
The InChIKey is HFAIHLSDLUYLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid?
2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 71312545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).