1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane

C8H15Cl2IO2 — CID 114774228

IUPAC1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane
SMILESCOCC(C)OC(CCl)C(I)CCl
InChIInChI=1S/C8H15Cl2IO2/c1-6(5-12-2)13-8(4-10)7(11)3-9/h6-8H,3-5H2,1-2H3
InChIKeyIEJXEALGAFBUOX-UHFFFAOYSA-N
MW341.02 g/mol
LogP2.69
Rot. Bonds7

About 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane

1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane (PubChem CID 114774228) has the molecular formula C8H15Cl2IO2 and a molecular weight of 341.02 g/mol. Its IUPAC name is 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane.

Molecular Properties

Compound Name1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane
PubChem CID114774228
Molecular FormulaC8H15Cl2IO2
Molecular Weight341.02 g/mol
Exact Mass339.95
IUPAC Name1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane
SMILESCOCC(C)OC(CCl)C(I)CCl
InChIInChI=1S/C8H15Cl2IO2/c1-6(5-12-2)13-8(4-10)7(11)3-9/h6-8H,3-5H2,1-2H3
InChIKeyIEJXEALGAFBUOX-UHFFFAOYSA-N
XLogP2.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.02
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane?
The IUPAC name of 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane (CID 114774228) is 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane.
What is the SMILES notation for 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane?
The canonical SMILES for 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane is COCC(C)OC(CCl)C(I)CCl.
What is the InChIKey of 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane?
The InChIKey is IEJXEALGAFBUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2IO2/c1-6(5-12-2)13-8(4-10)7(11)3-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane?
1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane has a molecular weight of 341.02 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-iodo-3-(1-methoxypropan-2-yloxy)butane is sourced from PubChem (CID 114774228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).