3-(2,3,5-triiodobenzoyl)oxypentanoic acid

C12H11I3O4 — CID 163586464

IUPAC3-(2,3,5-triiodobenzoyl)oxypentanoic acid
SMILESCCC(CC(=O)O)OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H11I3O4/c1-2-7(5-10(16)17)19-12(18)8-3-6(13)4-9(14)11(8)15/h3-4,7H,2,5H2,1H3,(H,16,17)
InChIKeyRXYPCOYNUMFVGK-UHFFFAOYSA-N
MW599.93 g/mol
LogP3.91
Rot. Bonds5

About 3-(2,3,5-triiodobenzoyl)oxypentanoic acid

3-(2,3,5-triiodobenzoyl)oxypentanoic acid (PubChem CID 163586464) has the molecular formula C12H11I3O4 and a molecular weight of 599.93 g/mol. Its IUPAC name is 3-(2,3,5-triiodobenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name3-(2,3,5-triiodobenzoyl)oxypentanoic acid
PubChem CID163586464
Molecular FormulaC12H11I3O4
Molecular Weight599.93 g/mol
Exact Mass599.78
IUPAC Name3-(2,3,5-triiodobenzoyl)oxypentanoic acid
SMILESCCC(CC(=O)O)OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H11I3O4/c1-2-7(5-10(16)17)19-12(18)8-3-6(13)4-9(14)11(8)15/h3-4,7H,2,5H2,1H3,(H,16,17)
InChIKeyRXYPCOYNUMFVGK-UHFFFAOYSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
CID 162771713
3-acetyloxypentanoic acid
CID 22152680
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153358
3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
CID 162771756
1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 155135734
(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63714723
2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid
CID 63405834
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
CID 146430799
2,3,5-triiodobenzohydrazide
CID 15515243

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-triiodobenzoyl)oxypentanoic acid?
The IUPAC name of 3-(2,3,5-triiodobenzoyl)oxypentanoic acid (CID 163586464) is 3-(2,3,5-triiodobenzoyl)oxypentanoic acid.
What is the SMILES notation for 3-(2,3,5-triiodobenzoyl)oxypentanoic acid?
The canonical SMILES for 3-(2,3,5-triiodobenzoyl)oxypentanoic acid is CCC(CC(=O)O)OC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 3-(2,3,5-triiodobenzoyl)oxypentanoic acid?
The InChIKey is RXYPCOYNUMFVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I3O4/c1-2-7(5-10(16)17)19-12(18)8-3-6(13)4-9(14)11(8)15/h3-4,7H,2,5H2,1H3,(H,16,17).
What are the key properties of 3-(2,3,5-triiodobenzoyl)oxypentanoic acid?
3-(2,3,5-triiodobenzoyl)oxypentanoic acid has a molecular weight of 599.93 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-triiodobenzoyl)oxypentanoic acid is sourced from PubChem (CID 163586464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).