1-chloro-3-(3-chloro-2-methoxypropoxy)butane

C8H16Cl2O2 — CID 90015519

IUPAC1-chloro-3-(3-chloro-2-methoxypropoxy)butane
SMILESCOC(CCl)COC(C)CCCl
InChIInChI=1S/C8H16Cl2O2/c1-7(3-4-9)12-6-8(5-10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyCCXDIFWWIUIZHP-UHFFFAOYSA-N
MW215.12 g/mol
LogP2.27
Rot. Bonds7

About 1-chloro-3-(3-chloro-2-methoxypropoxy)butane

1-chloro-3-(3-chloro-2-methoxypropoxy)butane (PubChem CID 90015519) has the molecular formula C8H16Cl2O2 and a molecular weight of 215.12 g/mol. Its IUPAC name is 1-chloro-3-(3-chloro-2-methoxypropoxy)butane.

Molecular Properties

Compound Name1-chloro-3-(3-chloro-2-methoxypropoxy)butane
PubChem CID90015519
Molecular FormulaC8H16Cl2O2
Molecular Weight215.12 g/mol
Exact Mass214.05
IUPAC Name1-chloro-3-(3-chloro-2-methoxypropoxy)butane
SMILESCOC(CCl)COC(C)CCCl
InChIInChI=1S/C8H16Cl2O2/c1-7(3-4-9)12-6-8(5-10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyCCXDIFWWIUIZHP-UHFFFAOYSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-(3-chloro-2-methoxypropoxy)butane?
The IUPAC name of 1-chloro-3-(3-chloro-2-methoxypropoxy)butane (CID 90015519) is 1-chloro-3-(3-chloro-2-methoxypropoxy)butane.
What is the SMILES notation for 1-chloro-3-(3-chloro-2-methoxypropoxy)butane?
The canonical SMILES for 1-chloro-3-(3-chloro-2-methoxypropoxy)butane is COC(CCl)COC(C)CCCl.
What is the InChIKey of 1-chloro-3-(3-chloro-2-methoxypropoxy)butane?
The InChIKey is CCXDIFWWIUIZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O2/c1-7(3-4-9)12-6-8(5-10)11-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-chloro-3-(3-chloro-2-methoxypropoxy)butane?
1-chloro-3-(3-chloro-2-methoxypropoxy)butane has a molecular weight of 215.12 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloro-2-methoxypropoxy)butane is sourced from PubChem (CID 90015519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).