5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid

C12H11I3O4 — CID 55187019

IUPAC5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2c(I)cc(I)cc2I)O1
InChIInChI=1S/C12H11I3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h3-4,7,10H,1-2,5H2,(H,16,17)
InChIKeyBGNIZLHOCUEAOP-UHFFFAOYSA-N
MW599.93 g/mol
LogP3.51
Rot. Bonds4

About 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid

5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 55187019) has the molecular formula C12H11I3O4 and a molecular weight of 599.93 g/mol. Its IUPAC name is 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID55187019
Molecular FormulaC12H11I3O4
Molecular Weight599.93 g/mol
Exact Mass599.78
IUPAC Name5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2c(I)cc(I)cc2I)O1
InChIInChI=1S/C12H11I3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h3-4,7,10H,1-2,5H2,(H,16,17)
InChIKeyBGNIZLHOCUEAOP-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.93
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299573
5-[(2,6-dimethoxy-4-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298871
5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62299571
5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299393
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691
5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 81322292
5-[(2-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299212
5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299764
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62298692
5-[[3-(dimethylamino)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62300799
5-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxolane-2-carboxylic acid
CID 107742364

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid (CID 55187019) is 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(COc2c(I)cc(I)cc2I)O1.
What is the InChIKey of 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is BGNIZLHOCUEAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h3-4,7,10H,1-2,5H2,(H,16,17).
What are the key properties of 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid?
5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 599.93 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 55187019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).