16-(2,4,6-triiodophenoxy)hexadecanoic acid

C22H33I3O3 — CID 22939823

IUPAC16-(2,4,6-triiodophenoxy)hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C22H33I3O3/c23-18-16-19(24)22(20(25)17-18)28-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(26)27/h16-17H,1-15H2,(H,26,27)
InChIKeyULZDDSFUVVWTBD-UHFFFAOYSA-N
MW726.21 g/mol
LogP8.43
Rot. Bonds17

About 16-(2,4,6-triiodophenoxy)hexadecanoic acid

16-(2,4,6-triiodophenoxy)hexadecanoic acid (PubChem CID 22939823) has the molecular formula C22H33I3O3 and a molecular weight of 726.21 g/mol. Its IUPAC name is 16-(2,4,6-triiodophenoxy)hexadecanoic acid.

Molecular Properties

Compound Name16-(2,4,6-triiodophenoxy)hexadecanoic acid
PubChem CID22939823
Molecular FormulaC22H33I3O3
Molecular Weight726.21 g/mol
Exact Mass725.96
IUPAC Name16-(2,4,6-triiodophenoxy)hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C22H33I3O3/c23-18-16-19(24)22(20(25)17-18)28-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(26)27/h16-17H,1-15H2,(H,26,27)
InChIKeyULZDDSFUVVWTBD-UHFFFAOYSA-N
XLogP8.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.21
LogP ≤ 58.43
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

7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
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
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
(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 16-(2,4,6-triiodophenoxy)hexadecanoic acid?
The IUPAC name of 16-(2,4,6-triiodophenoxy)hexadecanoic acid (CID 22939823) is 16-(2,4,6-triiodophenoxy)hexadecanoic acid.
What is the SMILES notation for 16-(2,4,6-triiodophenoxy)hexadecanoic acid?
The canonical SMILES for 16-(2,4,6-triiodophenoxy)hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 16-(2,4,6-triiodophenoxy)hexadecanoic acid?
The InChIKey is ULZDDSFUVVWTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33I3O3/c23-18-16-19(24)22(20(25)17-18)28-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(26)27/h16-17H,1-15H2,(H,26,27).
What are the key properties of 16-(2,4,6-triiodophenoxy)hexadecanoic acid?
16-(2,4,6-triiodophenoxy)hexadecanoic acid has a molecular weight of 726.21 g/mol, XLogP of 8.43, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,4,6-triiodophenoxy)hexadecanoic acid is sourced from PubChem (CID 22939823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).