7-(2,4,6-triiodophenoxy)heptanoic acid

C13H15I3O3 — CID 22939822

IUPAC7-(2,4,6-triiodophenoxy)heptanoic acid
SMILESO=C(O)CCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C13H15I3O3/c14-9-7-10(15)13(11(16)8-9)19-6-4-2-1-3-5-12(17)18/h7-8H,1-6H2,(H,17,18)
InChIKeyHCUDEUUTSATKFW-UHFFFAOYSA-N
MW599.97 g/mol
LogP4.91
Rot. Bonds8

About 7-(2,4,6-triiodophenoxy)heptanoic acid

7-(2,4,6-triiodophenoxy)heptanoic acid (PubChem CID 22939822) has the molecular formula C13H15I3O3 and a molecular weight of 599.97 g/mol. Its IUPAC name is 7-(2,4,6-triiodophenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(2,4,6-triiodophenoxy)heptanoic acid
PubChem CID22939822
Molecular FormulaC13H15I3O3
Molecular Weight599.97 g/mol
Exact Mass599.82
IUPAC Name7-(2,4,6-triiodophenoxy)heptanoic acid
SMILESO=C(O)CCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C13H15I3O3/c14-9-7-10(15)13(11(16)8-9)19-6-4-2-1-3-5-12(17)18/h7-8H,1-6H2,(H,17,18)
InChIKeyHCUDEUUTSATKFW-UHFFFAOYSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.97
LogP ≤ 54.91
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
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
CID 69114631
[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
CID 11491893
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
5-(4-iodophenoxy)pentanoic acid
CID 22915460
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
11-(3,5-dihydroxyphenoxy)undecanoic acid
CID 42626374
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
(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 7-(2,4,6-triiodophenoxy)heptanoic acid?
The IUPAC name of 7-(2,4,6-triiodophenoxy)heptanoic acid (CID 22939822) is 7-(2,4,6-triiodophenoxy)heptanoic acid.
What is the SMILES notation for 7-(2,4,6-triiodophenoxy)heptanoic acid?
The canonical SMILES for 7-(2,4,6-triiodophenoxy)heptanoic acid is O=C(O)CCCCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 7-(2,4,6-triiodophenoxy)heptanoic acid?
The InChIKey is HCUDEUUTSATKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I3O3/c14-9-7-10(15)13(11(16)8-9)19-6-4-2-1-3-5-12(17)18/h7-8H,1-6H2,(H,17,18).
What are the key properties of 7-(2,4,6-triiodophenoxy)heptanoic acid?
7-(2,4,6-triiodophenoxy)heptanoic acid has a molecular weight of 599.97 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4,6-triiodophenoxy)heptanoic acid is sourced from PubChem (CID 22939822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).