dimethyl 2-iodo-2-methylpropanedioate

C6H9IO4 — CID 23080719

IUPACdimethyl 2-iodo-2-methylpropanedioate
SMILESCOC(=O)C(C)(I)C(=O)OC
InChIInChI=1S/C6H9IO4/c1-6(7,4(8)10-2)5(9)11-3/h1-3H3
InChIKeySUEFKUKKDOFFGS-UHFFFAOYSA-N
MW272.04 g/mol
LogP0.53
Rot. Bonds2

About dimethyl 2-iodo-2-methylpropanedioate

dimethyl 2-iodo-2-methylpropanedioate (PubChem CID 23080719) has the molecular formula C6H9IO4 and a molecular weight of 272.04 g/mol. Its IUPAC name is dimethyl 2-iodo-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-iodo-2-methylpropanedioate
PubChem CID23080719
Molecular FormulaC6H9IO4
Molecular Weight272.04 g/mol
Exact Mass271.95
IUPAC Namedimethyl 2-iodo-2-methylpropanedioate
SMILESCOC(=O)C(C)(I)C(=O)OC
InChIInChI=1S/C6H9IO4/c1-6(7,4(8)10-2)5(9)11-3/h1-3H3
InChIKeySUEFKUKKDOFFGS-UHFFFAOYSA-N
XLogP0.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 50.53
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 dimethyl 2-iodo-2-methylpropanedioate?
The IUPAC name of dimethyl 2-iodo-2-methylpropanedioate (CID 23080719) is dimethyl 2-iodo-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-iodo-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-iodo-2-methylpropanedioate is COC(=O)C(C)(I)C(=O)OC.
What is the InChIKey of dimethyl 2-iodo-2-methylpropanedioate?
The InChIKey is SUEFKUKKDOFFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO4/c1-6(7,4(8)10-2)5(9)11-3/h1-3H3.
What are the key properties of dimethyl 2-iodo-2-methylpropanedioate?
dimethyl 2-iodo-2-methylpropanedioate has a molecular weight of 272.04 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-iodo-2-methylpropanedioate is sourced from PubChem (CID 23080719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).