1,4-bis(1-iodoethoxy)butane

C8H16I2O2 — CID 86108103

IUPAC1,4-bis(1-iodoethoxy)butane
SMILESCC(I)OCCCCOC(C)I
InChIInChI=1S/C8H16I2O2/c1-7(9)11-5-3-4-6-12-8(2)10/h7-8H,3-6H2,1-2H3
InChIKeyULKNCKBVUTUIKW-UHFFFAOYSA-N
MW398.02 g/mol
LogP3.36
Rot. Bonds7

About 1,4-bis(1-iodoethoxy)butane

1,4-bis(1-iodoethoxy)butane (PubChem CID 86108103) has the molecular formula C8H16I2O2 and a molecular weight of 398.02 g/mol. Its IUPAC name is 1,4-bis(1-iodoethoxy)butane.

Molecular Properties

Compound Name1,4-bis(1-iodoethoxy)butane
PubChem CID86108103
Molecular FormulaC8H16I2O2
Molecular Weight398.02 g/mol
Exact Mass397.92
IUPAC Name1,4-bis(1-iodoethoxy)butane
SMILESCC(I)OCCCCOC(C)I
InChIInChI=1S/C8H16I2O2/c1-7(9)11-5-3-4-6-12-8(2)10/h7-8H,3-6H2,1-2H3
InChIKeyULKNCKBVUTUIKW-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.02
LogP ≤ 53.36
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 1,4-bis(1-iodoethoxy)butane?
The IUPAC name of 1,4-bis(1-iodoethoxy)butane (CID 86108103) is 1,4-bis(1-iodoethoxy)butane.
What is the SMILES notation for 1,4-bis(1-iodoethoxy)butane?
The canonical SMILES for 1,4-bis(1-iodoethoxy)butane is CC(I)OCCCCOC(C)I.
What is the InChIKey of 1,4-bis(1-iodoethoxy)butane?
The InChIKey is ULKNCKBVUTUIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16I2O2/c1-7(9)11-5-3-4-6-12-8(2)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-bis(1-iodoethoxy)butane?
1,4-bis(1-iodoethoxy)butane has a molecular weight of 398.02 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-iodoethoxy)butane is sourced from PubChem (CID 86108103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).