17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid

C23H33I3O4 — CID 69114631

IUPAC17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C23H33I3O4/c24-18-16-19(25)23(20(26)17-18)30-22(29)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(27)28/h16-17H,1-15H2,(H,27,28)
InChIKeyZOSNRCZWKCHXAR-UHFFFAOYSA-N
MW754.22 g/mol
LogP8.34
Rot. Bonds17

About 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid

17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid (PubChem CID 69114631) has the molecular formula C23H33I3O4 and a molecular weight of 754.22 g/mol. Its IUPAC name is 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid.

Molecular Properties

Compound Name17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
PubChem CID69114631
Molecular FormulaC23H33I3O4
Molecular Weight754.22 g/mol
Exact Mass753.95
IUPAC Name17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C23H33I3O4/c24-18-16-19(25)23(20(26)17-18)30-22(29)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(27)28/h16-17H,1-15H2,(H,27,28)
InChIKeyZOSNRCZWKCHXAR-UHFFFAOYSA-N
XLogP8.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.22
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
CID 11491893
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218

Frequently Asked Questions

What is the IUPAC name of 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid?
The IUPAC name of 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid (CID 69114631) is 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid.
What is the SMILES notation for 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid?
The canonical SMILES for 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid is O=C(O)CCCCCCCCCCCCCCCC(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid?
The InChIKey is ZOSNRCZWKCHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33I3O4/c24-18-16-19(25)23(20(26)17-18)30-22(29)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(27)28/h16-17H,1-15H2,(H,27,28).
What are the key properties of 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid?
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid has a molecular weight of 754.22 g/mol, XLogP of 8.34, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid is sourced from PubChem (CID 69114631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).