(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate

C10H15IO4 — CID 129121603

IUPAC(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1(C)COC(=O)C1
InChIInChI=1S/C10H15IO4/c1-4-10(3,11)8(13)15-9(2)5-7(12)14-6-9/h4-6H2,1-3H3
InChIKeyGMXMMZKQJJIUIG-UHFFFAOYSA-N
MW326.13 g/mol
LogP1.84
Rot. Bonds3

About (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate

(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate (PubChem CID 129121603) has the molecular formula C10H15IO4 and a molecular weight of 326.13 g/mol. Its IUPAC name is (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
PubChem CID129121603
Molecular FormulaC10H15IO4
Molecular Weight326.13 g/mol
Exact Mass326.00
IUPAC Name(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1(C)COC(=O)C1
InChIInChI=1S/C10H15IO4/c1-4-10(3,11)8(13)15-9(2)5-7(12)14-6-9/h4-6H2,1-3H3
InChIKeyGMXMMZKQJJIUIG-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate?
The IUPAC name of (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate (CID 129121603) is (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1(C)COC(=O)C1.
What is the InChIKey of (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate?
The InChIKey is GMXMMZKQJJIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO4/c1-4-10(3,11)8(13)15-9(2)5-7(12)14-6-9/h4-6H2,1-3H3.
What are the key properties of (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate?
(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate has a molecular weight of 326.13 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129121603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).