diiodo 2,2-dimethylpropanedioate

C5H6I2O4 — CID 162787541

IUPACdiiodo 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OI)C(=O)OI
InChIInChI=1S/C5H6I2O4/c1-5(2,3(8)10-6)4(9)11-7/h1-2H3
InChIKeyJQNOVAMIQSRGBB-UHFFFAOYSA-N
MW383.91 g/mol
LogP1.80
Rot. Bonds2

About diiodo 2,2-dimethylpropanedioate

diiodo 2,2-dimethylpropanedioate (PubChem CID 162787541) has the molecular formula C5H6I2O4 and a molecular weight of 383.91 g/mol. Its IUPAC name is diiodo 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namediiodo 2,2-dimethylpropanedioate
PubChem CID162787541
Molecular FormulaC5H6I2O4
Molecular Weight383.91 g/mol
Exact Mass383.84
IUPAC Namediiodo 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OI)C(=O)OI
InChIInChI=1S/C5H6I2O4/c1-5(2,3(8)10-6)4(9)11-7/h1-2H3
InChIKeyJQNOVAMIQSRGBB-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diiodo 2,2-dimethylpropanedioate?
The IUPAC name of diiodo 2,2-dimethylpropanedioate (CID 162787541) is diiodo 2,2-dimethylpropanedioate.
What is the SMILES notation for diiodo 2,2-dimethylpropanedioate?
The canonical SMILES for diiodo 2,2-dimethylpropanedioate is CC(C)(C(=O)OI)C(=O)OI.
What is the InChIKey of diiodo 2,2-dimethylpropanedioate?
The InChIKey is JQNOVAMIQSRGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6I2O4/c1-5(2,3(8)10-6)4(9)11-7/h1-2H3.
What are the key properties of diiodo 2,2-dimethylpropanedioate?
diiodo 2,2-dimethylpropanedioate has a molecular weight of 383.91 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diiodo 2,2-dimethylpropanedioate is sourced from PubChem (CID 162787541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).