5-(2,4,6-triiodophenoxy)pentanoic acid

C11H11I3O3 — CID 43128706

IUPAC5-(2,4,6-triiodophenoxy)pentanoic acid
SMILESO=C(O)CCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C11H11I3O3/c12-7-5-8(13)11(9(14)6-7)17-4-2-1-3-10(15)16/h5-6H,1-4H2,(H,15,16)
InChIKeyKLVJBRGZZSWXGI-UHFFFAOYSA-N
MW571.92 g/mol
LogP4.13
Rot. Bonds6

About 5-(2,4,6-triiodophenoxy)pentanoic acid

5-(2,4,6-triiodophenoxy)pentanoic acid (PubChem CID 43128706) has the molecular formula C11H11I3O3 and a molecular weight of 571.92 g/mol. Its IUPAC name is 5-(2,4,6-triiodophenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(2,4,6-triiodophenoxy)pentanoic acid
PubChem CID43128706
Molecular FormulaC11H11I3O3
Molecular Weight571.92 g/mol
Exact Mass571.78
IUPAC Name5-(2,4,6-triiodophenoxy)pentanoic acid
SMILESO=C(O)CCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C11H11I3O3/c12-7-5-8(13)11(9(14)6-7)17-4-2-1-3-10(15)16/h5-6H,1-4H2,(H,15,16)
InChIKeyKLVJBRGZZSWXGI-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
CID 69114631
5-(4-iodophenoxy)pentanoic acid
CID 22915460
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid
CID 160596665
N'-hydroxy-3-(2,4,6-triiodophenoxy)propanimidamide
CID 43128728
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid
CID 24836090
2-[(2,4,6-triiodophenoxy)methyl]benzoic acid
CID 63416481
(2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide
CID 10418975

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-triiodophenoxy)pentanoic acid?
The IUPAC name of 5-(2,4,6-triiodophenoxy)pentanoic acid (CID 43128706) is 5-(2,4,6-triiodophenoxy)pentanoic acid.
What is the SMILES notation for 5-(2,4,6-triiodophenoxy)pentanoic acid?
The canonical SMILES for 5-(2,4,6-triiodophenoxy)pentanoic acid is O=C(O)CCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 5-(2,4,6-triiodophenoxy)pentanoic acid?
The InChIKey is KLVJBRGZZSWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3O3/c12-7-5-8(13)11(9(14)6-7)17-4-2-1-3-10(15)16/h5-6H,1-4H2,(H,15,16).
What are the key properties of 5-(2,4,6-triiodophenoxy)pentanoic acid?
5-(2,4,6-triiodophenoxy)pentanoic acid has a molecular weight of 571.92 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-triiodophenoxy)pentanoic acid is sourced from PubChem (CID 43128706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).