3-chloro-1-(4-chlorobutoxy)butane

C8H16Cl2O — CID 15918512

IUPAC3-chloro-1-(4-chlorobutoxy)butane
SMILESCC(Cl)CCOCCCCCl
InChIInChI=1S/C8H16Cl2O/c1-8(10)4-7-11-6-3-2-5-9/h8H,2-7H2,1H3
InChIKeyOPMHVISQWIFRQY-UHFFFAOYSA-N
MW199.12 g/mol
LogP3.04
Rot. Bonds7

About 3-chloro-1-(4-chlorobutoxy)butane

3-chloro-1-(4-chlorobutoxy)butane (PubChem CID 15918512) has the molecular formula C8H16Cl2O and a molecular weight of 199.12 g/mol. Its IUPAC name is 3-chloro-1-(4-chlorobutoxy)butane.

Molecular Properties

Compound Name3-chloro-1-(4-chlorobutoxy)butane
PubChem CID15918512
Molecular FormulaC8H16Cl2O
Molecular Weight199.12 g/mol
Exact Mass198.06
IUPAC Name3-chloro-1-(4-chlorobutoxy)butane
SMILESCC(Cl)CCOCCCCCl
InChIInChI=1S/C8H16Cl2O/c1-8(10)4-7-11-6-3-2-5-9/h8H,2-7H2,1H3
InChIKeyOPMHVISQWIFRQY-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-chlorobutoxy)butane?
The IUPAC name of 3-chloro-1-(4-chlorobutoxy)butane (CID 15918512) is 3-chloro-1-(4-chlorobutoxy)butane.
What is the SMILES notation for 3-chloro-1-(4-chlorobutoxy)butane?
The canonical SMILES for 3-chloro-1-(4-chlorobutoxy)butane is CC(Cl)CCOCCCCCl.
What is the InChIKey of 3-chloro-1-(4-chlorobutoxy)butane?
The InChIKey is OPMHVISQWIFRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O/c1-8(10)4-7-11-6-3-2-5-9/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-1-(4-chlorobutoxy)butane?
3-chloro-1-(4-chlorobutoxy)butane has a molecular weight of 199.12 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-chlorobutoxy)butane is sourced from PubChem (CID 15918512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).