3-(3-iodophenyl)-2,2-dimethylpropanoic acid

C11H13IO2 — CID 138508187

IUPAC3-(3-iodophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(I)c1)C(=O)O
InChIInChI=1S/C11H13IO2/c1-11(2,10(13)14)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyARBIYNYIKKGPOT-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.94
Rot. Bonds3

About 3-(3-iodophenyl)-2,2-dimethylpropanoic acid

3-(3-iodophenyl)-2,2-dimethylpropanoic acid (PubChem CID 138508187) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 3-(3-iodophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-iodophenyl)-2,2-dimethylpropanoic acid
PubChem CID138508187
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name3-(3-iodophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(I)c1)C(=O)O
InChIInChI=1S/C11H13IO2/c1-11(2,10(13)14)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyARBIYNYIKKGPOT-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 999
Ibuprofen, (+-)-
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Phenylpyruvic acid
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Benzenepropanoic acid
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4-Phenylbutyric Acid
CID 4775
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Sodium Phenylbutyrate
CID 5258
Ibufenac
CID 15250
Ibuprofen, (-)-
CID 114864
Iophendylate
CID 7458
Benzenepentanoic acid
CID 16757

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-iodophenyl)-2,2-dimethylpropanoic acid (CID 138508187) is 3-(3-iodophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-iodophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-iodophenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc(I)c1)C(=O)O.
What is the InChIKey of 3-(3-iodophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is ARBIYNYIKKGPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-11(2,10(13)14)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-iodophenyl)-2,2-dimethylpropanoic acid?
3-(3-iodophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 304.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 138508187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).