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

C9H13IO4 — CID 138474302

IUPAC(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C9H13IO4/c1-3-9(2,10)8(12)14-7-5-4-6(11)13-7/h7H,3-5H2,1-2H3
InChIKeyWFWGKPXDQRYJHV-UHFFFAOYSA-N
MW312.10 g/mol
LogP1.80
Rot. Bonds3

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

(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate (PubChem CID 138474302) has the molecular formula C9H13IO4 and a molecular weight of 312.10 g/mol. Its IUPAC name is (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
PubChem CID138474302
Molecular FormulaC9H13IO4
Molecular Weight312.10 g/mol
Exact Mass311.99
IUPAC Name(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C9H13IO4/c1-3-9(2,10)8(12)14-7-5-4-6(11)13-7/h7H,3-5H2,1-2H3
InChIKeyWFWGKPXDQRYJHV-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 51.80
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 (5-oxooxolan-2-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 (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate?
The IUPAC name of (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate (CID 138474302) is (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1CCC(=O)O1.
What is the InChIKey of (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate?
The InChIKey is WFWGKPXDQRYJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO4/c1-3-9(2,10)8(12)14-7-5-4-6(11)13-7/h7H,3-5H2,1-2H3.
What are the key properties of (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate?
(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate has a molecular weight of 312.10 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 138474302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).