3-(4-iodophenoxy)-2,2-dimethylpropanoic acid

C11H13IO3 — CID 79622093

IUPAC3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H13IO3/c1-11(2,10(13)14)7-15-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyAATSOTPFFIBYBL-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.78
Rot. Bonds4

About 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid

3-(4-iodophenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79622093) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
PubChem CID79622093
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H13IO3/c1-11(2,10(13)14)7-15-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyAATSOTPFFIBYBL-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79624226
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate
CID 160986257
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
3-[4-[(4-methoxyphenyl)carbamoyl]phenoxy]-2,2-dimethylpropanoic acid
CID 22682919
3-[4-[(4-ethoxyphenyl)carbamoyl]phenoxy]-2,2-dimethylpropanoic acid
CID 20994472
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
2,2-dimethyl-3-phenoxypropanehydrazide
CID 79626313

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid (CID 79622093) is 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is AATSOTPFFIBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-11(2,10(13)14)7-15-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid?
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 320.13 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79622093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).