5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C8H9IO5 — CID 135198069

IUPAC5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)CI)C(=O)O1
InChIInChI=1S/C8H9IO5/c1-8(2)13-6(11)5(4(10)3-9)7(12)14-8/h10H,3H2,1-2H3
InChIKeyIJXUNDYQIYUUOT-UHFFFAOYSA-N
MW312.06 g/mol
LogP1.07
Rot. Bonds1

About 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 135198069) has the molecular formula C8H9IO5 and a molecular weight of 312.06 g/mol. Its IUPAC name is 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID135198069
Molecular FormulaC8H9IO5
Molecular Weight312.06 g/mol
Exact Mass311.95
IUPAC Name5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)CI)C(=O)O1
InChIInChI=1S/C8H9IO5/c1-8(2)13-6(11)5(4(10)3-9)7(12)14-8/h10H,3H2,1-2H3
InChIKeyIJXUNDYQIYUUOT-UHFFFAOYSA-N
XLogP1.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.06
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 135198069) is 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(O)CI)C(=O)O1.
What is the InChIKey of 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IJXUNDYQIYUUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO5/c1-8(2)13-6(11)5(4(10)3-9)7(12)14-8/h10H,3H2,1-2H3.
What are the key properties of 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 312.06 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-iodoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 135198069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).