3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid

C11H9I3O3 — CID 77005576

IUPAC3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COc1c(I)cc(I)cc1I
InChIInChI=1S/C11H9I3O3/c1-6(2-10(15)16)5-17-11-8(13)3-7(12)4-9(11)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyTWZVFLOZNVKGQY-UHFFFAOYSA-N
MW569.90 g/mol
LogP3.91
Rot. Bonds4

About 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid

3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid (PubChem CID 77005576) has the molecular formula C11H9I3O3 and a molecular weight of 569.90 g/mol. Its IUPAC name is 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid
PubChem CID77005576
Molecular FormulaC11H9I3O3
Molecular Weight569.90 g/mol
Exact Mass569.77
IUPAC Name3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COc1c(I)cc(I)cc1I
InChIInChI=1S/C11H9I3O3/c1-6(2-10(15)16)5-17-11-8(13)3-7(12)4-9(11)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyTWZVFLOZNVKGQY-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
2-(2,4,6-triiodophenoxy)acetohydrazide
CID 63576981
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164
methyl 2-[3,5-diiodo-2-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 11466266
2-(4-formyl-2,6-diiodophenoxy)acetic acid
CID 4763783
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone
CID 63565815
4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
CID 77053772
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid (CID 77005576) is 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid is CC(=CC(=O)O)COc1c(I)cc(I)cc1I.
What is the InChIKey of 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid?
The InChIKey is TWZVFLOZNVKGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I3O3/c1-6(2-10(15)16)5-17-11-8(13)3-7(12)4-9(11)14/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid?
3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid has a molecular weight of 569.90 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid is sourced from PubChem (CID 77005576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).