(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate

C10H15IO5 — CID 129121892

IUPAC(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC1(C)COC(=O)O1
InChIInChI=1S/C10H15IO5/c1-4-10(3,11)7(12)14-5-9(2)6-15-8(13)16-9/h4-6H2,1-3H3
InChIKeyHNKPCJOEOADGJZ-UHFFFAOYSA-N
MW342.13 g/mol
LogP2.06
Rot. Bonds4

About (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate

(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate (PubChem CID 129121892) has the molecular formula C10H15IO5 and a molecular weight of 342.13 g/mol. Its IUPAC name is (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate
PubChem CID129121892
Molecular FormulaC10H15IO5
Molecular Weight342.13 g/mol
Exact Mass342.00
IUPAC Name(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC1(C)COC(=O)O1
InChIInChI=1S/C10H15IO5/c1-4-10(3,11)7(12)14-5-9(2)6-15-8(13)16-9/h4-6H2,1-3H3
InChIKeyHNKPCJOEOADGJZ-UHFFFAOYSA-N
XLogP2.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate?
The IUPAC name of (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate (CID 129121892) is (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate.
What is the SMILES notation for (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate?
The canonical SMILES for (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OCC1(C)COC(=O)O1.
What is the InChIKey of (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate?
The InChIKey is HNKPCJOEOADGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO5/c1-4-10(3,11)7(12)14-5-9(2)6-15-8(13)16-9/h4-6H2,1-3H3.
What are the key properties of (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate?
(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate has a molecular weight of 342.13 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129121892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).