1,5-diiodo-3-methoxypentane

C6H12I2O — CID 58196991

IUPAC1,5-diiodo-3-methoxypentane
SMILESCOC(CCI)CCI
InChIInChI=1S/C6H12I2O/c1-9-6(2-4-7)3-5-8/h6H,2-5H2,1H3
InChIKeyKRXCBTQDKUHRGG-UHFFFAOYSA-N
MW353.97 g/mol
LogP2.65
Rot. Bonds5

About 1,5-diiodo-3-methoxypentane

1,5-diiodo-3-methoxypentane (PubChem CID 58196991) has the molecular formula C6H12I2O and a molecular weight of 353.97 g/mol. Its IUPAC name is 1,5-diiodo-3-methoxypentane.

Molecular Properties

Compound Name1,5-diiodo-3-methoxypentane
PubChem CID58196991
Molecular FormulaC6H12I2O
Molecular Weight353.97 g/mol
Exact Mass353.90
IUPAC Name1,5-diiodo-3-methoxypentane
SMILESCOC(CCI)CCI
InChIInChI=1S/C6H12I2O/c1-9-6(2-4-7)3-5-8/h6H,2-5H2,1H3
InChIKeyKRXCBTQDKUHRGG-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.97
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-diiodo-3-methoxypentane 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 1,5-diiodo-3-methoxypentane?
The IUPAC name of 1,5-diiodo-3-methoxypentane (CID 58196991) is 1,5-diiodo-3-methoxypentane.
What is the SMILES notation for 1,5-diiodo-3-methoxypentane?
The canonical SMILES for 1,5-diiodo-3-methoxypentane is COC(CCI)CCI.
What is the InChIKey of 1,5-diiodo-3-methoxypentane?
The InChIKey is KRXCBTQDKUHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12I2O/c1-9-6(2-4-7)3-5-8/h6H,2-5H2,1H3.
What are the key properties of 1,5-diiodo-3-methoxypentane?
1,5-diiodo-3-methoxypentane has a molecular weight of 353.97 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diiodo-3-methoxypentane is sourced from PubChem (CID 58196991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).