1-iodoethyl 3,3-dimethylbutanoate

C8H15IO2 — CID 18929064

IUPAC1-iodoethyl 3,3-dimethylbutanoate
SMILESCC(I)OC(=O)CC(C)(C)C
InChIInChI=1S/C8H15IO2/c1-6(9)11-7(10)5-8(2,3)4/h6H,5H2,1-4H3
InChIKeyCJMAODKSDPNSGL-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.75
Rot. Bonds2

About 1-iodoethyl 3,3-dimethylbutanoate

1-iodoethyl 3,3-dimethylbutanoate (PubChem CID 18929064) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is 1-iodoethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name1-iodoethyl 3,3-dimethylbutanoate
PubChem CID18929064
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Name1-iodoethyl 3,3-dimethylbutanoate
SMILESCC(I)OC(=O)CC(C)(C)C
InChIInChI=1S/C8H15IO2/c1-6(9)11-7(10)5-8(2,3)4/h6H,5H2,1-4H3
InChIKeyCJMAODKSDPNSGL-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-iodoethyl 3,3-dimethylbutanoate 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 1-iodoethyl 3,3-dimethylbutanoate?
The IUPAC name of 1-iodoethyl 3,3-dimethylbutanoate (CID 18929064) is 1-iodoethyl 3,3-dimethylbutanoate.
What is the SMILES notation for 1-iodoethyl 3,3-dimethylbutanoate?
The canonical SMILES for 1-iodoethyl 3,3-dimethylbutanoate is CC(I)OC(=O)CC(C)(C)C.
What is the InChIKey of 1-iodoethyl 3,3-dimethylbutanoate?
The InChIKey is CJMAODKSDPNSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO2/c1-6(9)11-7(10)5-8(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 1-iodoethyl 3,3-dimethylbutanoate?
1-iodoethyl 3,3-dimethylbutanoate has a molecular weight of 270.11 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 18929064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).