1-butoxy-4-iodobutane

C8H17IO — CID 21161771

IUPAC1-butoxy-4-iodobutane
SMILESCCCCOCCCCI
InChIInChI=1S/C8H17IO/c1-2-3-7-10-8-5-4-6-9/h2-8H2,1H3
InChIKeyYCLWFTKXISPAAI-UHFFFAOYSA-N
MW256.13 g/mol
LogP3.02
Rot. Bonds7

About 1-butoxy-4-iodobutane

1-butoxy-4-iodobutane (PubChem CID 21161771) has the molecular formula C8H17IO and a molecular weight of 256.13 g/mol. Its IUPAC name is 1-butoxy-4-iodobutane.

Molecular Properties

Compound Name1-butoxy-4-iodobutane
PubChem CID21161771
Molecular FormulaC8H17IO
Molecular Weight256.13 g/mol
Exact Mass256.03
IUPAC Name1-butoxy-4-iodobutane
SMILESCCCCOCCCCI
InChIInChI=1S/C8H17IO/c1-2-3-7-10-8-5-4-6-9/h2-8H2,1H3
InChIKeyYCLWFTKXISPAAI-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butoxy-4-iodobutane?
The IUPAC name of 1-butoxy-4-iodobutane (CID 21161771) is 1-butoxy-4-iodobutane.
What is the SMILES notation for 1-butoxy-4-iodobutane?
The canonical SMILES for 1-butoxy-4-iodobutane is CCCCOCCCCI.
What is the InChIKey of 1-butoxy-4-iodobutane?
The InChIKey is YCLWFTKXISPAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17IO/c1-2-3-7-10-8-5-4-6-9/h2-8H2,1H3.
What are the key properties of 1-butoxy-4-iodobutane?
1-butoxy-4-iodobutane has a molecular weight of 256.13 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-iodobutane is sourced from PubChem (CID 21161771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).