2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid

C11H11I3O3 — CID 7315

IUPAC2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
InChIInChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
InChIKeyGOIQOQCNFWYSTQ-UHFFFAOYSA-N
MW571.92 g/mol
LogP3.86
Rot. Bonds4

About 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid

2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid (PubChem CID 7315) has the molecular formula C11H11I3O3 and a molecular weight of 571.92 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid
PubChem CID7315
Molecular FormulaC11H11I3O3
Molecular Weight571.92 g/mol
Exact Mass571.78
IUPAC Name2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
InChIInChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
InChIKeyGOIQOQCNFWYSTQ-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.92
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11350
2-(4-Hydroxyphenyl)propionic acid
CID 102526
3-(3,4-Dihydroxyphenyl)-2-methylpropanoic acid
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alpha-Ethyl-4-hydroxybenzeneacetic acid
CID 34656
3-Hydroxy-2,4,6-triiodobenzoic acid
CID 96627
4-(4-Hydroxyphenyl)butanoic acid
CID 279983
5-(3-Hydroxyphenyl)pentanoic Acid
CID 10559720
3-(4-Hydroxyphenyl)butanoic acid
CID 230683
2-[(3-Hydroxyphenyl)methyl]butanoic acid
CID 2778009

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid?
The IUPAC name of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid (CID 7315) is 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid is CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid?
The InChIKey is GOIQOQCNFWYSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid?
2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid has a molecular weight of 571.92 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid is sourced from PubChem (CID 7315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).