5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H13IO5 — CID 175977222

IUPAC5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)Cc2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C14H13IO5/c1-14(2)19-12(17)11(13(18)20-14)10(16)7-8-3-5-9(15)6-4-8/h3-6,11H,7H2,1-2H3
InChIKeyCAUUANANDXXESI-UHFFFAOYSA-N
MW388.16 g/mol
LogP1.86
Rot. Bonds3

About 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 175977222) has the molecular formula C14H13IO5 and a molecular weight of 388.16 g/mol. Its IUPAC name is 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID175977222
Molecular FormulaC14H13IO5
Molecular Weight388.16 g/mol
Exact Mass387.98
IUPAC Name5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)Cc2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C14H13IO5/c1-14(2)19-12(17)11(13(18)20-14)10(16)7-8-3-5-9(15)6-4-8/h3-6,11H,7H2,1-2H3
InChIKeyCAUUANANDXXESI-UHFFFAOYSA-N
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 175977222) is 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)Cc2ccc(I)cc2)C(=O)O1.
What is the InChIKey of 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CAUUANANDXXESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO5/c1-14(2)19-12(17)11(13(18)20-14)10(16)7-8-3-5-9(15)6-4-8/h3-6,11H,7H2,1-2H3.
What are the key properties of 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 388.16 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 175977222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).