3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid

C9H7I3O4 — CID 87859607

IUPAC3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid
SMILESCCOc1c(O)c(C(=O)O)c(I)c(I)c1I
InChIInChI=1S/C9H7I3O4/c1-2-16-8-6(12)5(11)4(10)3(7(8)13)9(14)15/h13H,2H2,1H3,(H,14,15)
InChIKeyMJXHEGZKKMXBDU-UHFFFAOYSA-N
MW559.86 g/mol
LogP3.30
Rot. Bonds3

About 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid

3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid (PubChem CID 87859607) has the molecular formula C9H7I3O4 and a molecular weight of 559.86 g/mol. Its IUPAC name is 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid
PubChem CID87859607
Molecular FormulaC9H7I3O4
Molecular Weight559.86 g/mol
Exact Mass559.75
IUPAC Name3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid
SMILESCCOc1c(O)c(C(=O)O)c(I)c(I)c1I
InChIInChI=1S/C9H7I3O4/c1-2-16-8-6(12)5(11)4(10)3(7(8)13)9(14)15/h13H,2H2,1H3,(H,14,15)
InChIKeyMJXHEGZKKMXBDU-UHFFFAOYSA-N
XLogP3.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.86
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid?
The IUPAC name of 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid (CID 87859607) is 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid.
What is the SMILES notation for 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid?
The canonical SMILES for 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid is CCOc1c(O)c(C(=O)O)c(I)c(I)c1I.
What is the InChIKey of 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid?
The InChIKey is MJXHEGZKKMXBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I3O4/c1-2-16-8-6(12)5(11)4(10)3(7(8)13)9(14)15/h13H,2H2,1H3,(H,14,15).
What are the key properties of 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid?
3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid has a molecular weight of 559.86 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid is sourced from PubChem (CID 87859607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).