(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium

C13H14IO4+ — CID 87562106

IUPAC(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium
SMILESCc1ccc([I+]C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C13H14IO4/c1-8-4-6-9(7-5-8)14-10-11(15)17-13(2,3)18-12(10)16/h4-7,10H,1-3H3/q+1
InChIKeyGLGVZKFTGXPERL-UHFFFAOYSA-N
MW361.16 g/mol
LogP-1.54
Rot. Bonds2

About (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium

(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium (PubChem CID 87562106) has the molecular formula C13H14IO4+ and a molecular weight of 361.16 g/mol. Its IUPAC name is (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium.

Molecular Properties

Compound Name(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium
PubChem CID87562106
Molecular FormulaC13H14IO4+
Molecular Weight361.16 g/mol
Exact Mass360.99
IUPAC Name(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium
SMILESCc1ccc([I+]C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C13H14IO4/c1-8-4-6-9(7-5-8)14-10-11(15)17-13(2,3)18-12(10)16/h4-7,10H,1-3H3/q+1
InChIKeyGLGVZKFTGXPERL-UHFFFAOYSA-N
XLogP-1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium?
The IUPAC name of (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium (CID 87562106) is (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium.
What is the SMILES notation for (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium?
The canonical SMILES for (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium is Cc1ccc([I+]C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium?
The InChIKey is GLGVZKFTGXPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IO4/c1-8-4-6-9(7-5-8)14-10-11(15)17-13(2,3)18-12(10)16/h4-7,10H,1-3H3/q+1.
What are the key properties of (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium?
(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium has a molecular weight of 361.16 g/mol, XLogP of -1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium is sourced from PubChem (CID 87562106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).