1-chloro-1-(1-chlorobutoxy)butane

C8H16Cl2O — CID 14645041

IUPAC1-chloro-1-(1-chlorobutoxy)butane
SMILESCCCC(Cl)OC(Cl)CCC
InChIInChI=1S/C8H16Cl2O/c1-3-5-7(9)11-8(10)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyRMGBJBITSZIYKA-UHFFFAOYSA-N
MW199.12 g/mol
LogP3.73
Rot. Bonds6

About 1-chloro-1-(1-chlorobutoxy)butane

1-chloro-1-(1-chlorobutoxy)butane (PubChem CID 14645041) has the molecular formula C8H16Cl2O and a molecular weight of 199.12 g/mol. Its IUPAC name is 1-chloro-1-(1-chlorobutoxy)butane.

Molecular Properties

Compound Name1-chloro-1-(1-chlorobutoxy)butane
PubChem CID14645041
Molecular FormulaC8H16Cl2O
Molecular Weight199.12 g/mol
Exact Mass198.06
IUPAC Name1-chloro-1-(1-chlorobutoxy)butane
SMILESCCCC(Cl)OC(Cl)CCC
InChIInChI=1S/C8H16Cl2O/c1-3-5-7(9)11-8(10)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyRMGBJBITSZIYKA-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(1-chlorobutoxy)butane?
The IUPAC name of 1-chloro-1-(1-chlorobutoxy)butane (CID 14645041) is 1-chloro-1-(1-chlorobutoxy)butane.
What is the SMILES notation for 1-chloro-1-(1-chlorobutoxy)butane?
The canonical SMILES for 1-chloro-1-(1-chlorobutoxy)butane is CCCC(Cl)OC(Cl)CCC.
What is the InChIKey of 1-chloro-1-(1-chlorobutoxy)butane?
The InChIKey is RMGBJBITSZIYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O/c1-3-5-7(9)11-8(10)6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-chloro-1-(1-chlorobutoxy)butane?
1-chloro-1-(1-chlorobutoxy)butane has a molecular weight of 199.12 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(1-chlorobutoxy)butane is sourced from PubChem (CID 14645041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).