1,3-bis(3-iodopropoxy)propane

C9H18I2O2 — CID 137354773

IUPAC1,3-bis(3-iodopropoxy)propane
SMILESICCCOCCCOCCCI
InChIInChI=1S/C9H18I2O2/c10-4-1-6-12-8-3-9-13-7-2-5-11/h1-9H2
InChIKeyAQFOYPXWLHZKDN-UHFFFAOYSA-N
MW412.05 g/mol
LogP3.06
Rot. Bonds10

About 1,3-bis(3-iodopropoxy)propane

1,3-bis(3-iodopropoxy)propane (PubChem CID 137354773) has the molecular formula C9H18I2O2 and a molecular weight of 412.05 g/mol. Its IUPAC name is 1,3-bis(3-iodopropoxy)propane.

Molecular Properties

Compound Name1,3-bis(3-iodopropoxy)propane
PubChem CID137354773
Molecular FormulaC9H18I2O2
Molecular Weight412.05 g/mol
Exact Mass411.94
IUPAC Name1,3-bis(3-iodopropoxy)propane
SMILESICCCOCCCOCCCI
InChIInChI=1S/C9H18I2O2/c10-4-1-6-12-8-3-9-13-7-2-5-11/h1-9H2
InChIKeyAQFOYPXWLHZKDN-UHFFFAOYSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.05
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,3-bis(3-iodopropoxy)propane?
The IUPAC name of 1,3-bis(3-iodopropoxy)propane (CID 137354773) is 1,3-bis(3-iodopropoxy)propane.
What is the SMILES notation for 1,3-bis(3-iodopropoxy)propane?
The canonical SMILES for 1,3-bis(3-iodopropoxy)propane is ICCCOCCCOCCCI.
What is the InChIKey of 1,3-bis(3-iodopropoxy)propane?
The InChIKey is AQFOYPXWLHZKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18I2O2/c10-4-1-6-12-8-3-9-13-7-2-5-11/h1-9H2.
What are the key properties of 1,3-bis(3-iodopropoxy)propane?
1,3-bis(3-iodopropoxy)propane has a molecular weight of 412.05 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-iodopropoxy)propane is sourced from PubChem (CID 137354773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).