4,4-dichloro-3-(chloromethyl)oxane

C6H9Cl3O — CID 13099185

IUPAC4,4-dichloro-3-(chloromethyl)oxane
SMILESClCC1COCCC1(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c7-3-5-4-10-2-1-6(5,8)9/h5H,1-4H2
InChIKeyDBQULALINAPDBV-UHFFFAOYSA-N
MW203.50 g/mol
LogP2.44
Rot. Bonds1

About 4,4-dichloro-3-(chloromethyl)oxane

4,4-dichloro-3-(chloromethyl)oxane (PubChem CID 13099185) has the molecular formula C6H9Cl3O and a molecular weight of 203.50 g/mol. Its IUPAC name is 4,4-dichloro-3-(chloromethyl)oxane.

Molecular Properties

Compound Name4,4-dichloro-3-(chloromethyl)oxane
PubChem CID13099185
Molecular FormulaC6H9Cl3O
Molecular Weight203.50 g/mol
Exact Mass201.97
IUPAC Name4,4-dichloro-3-(chloromethyl)oxane
SMILESClCC1COCCC1(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c7-3-5-4-10-2-1-6(5,8)9/h5H,1-4H2
InChIKeyDBQULALINAPDBV-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.50
LogP ≤ 52.44
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 4,4-dichloro-3-(chloromethyl)oxane?
The IUPAC name of 4,4-dichloro-3-(chloromethyl)oxane (CID 13099185) is 4,4-dichloro-3-(chloromethyl)oxane.
What is the SMILES notation for 4,4-dichloro-3-(chloromethyl)oxane?
The canonical SMILES for 4,4-dichloro-3-(chloromethyl)oxane is ClCC1COCCC1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-3-(chloromethyl)oxane?
The InChIKey is DBQULALINAPDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3O/c7-3-5-4-10-2-1-6(5,8)9/h5H,1-4H2.
What are the key properties of 4,4-dichloro-3-(chloromethyl)oxane?
4,4-dichloro-3-(chloromethyl)oxane has a molecular weight of 203.50 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-3-(chloromethyl)oxane is sourced from PubChem (CID 13099185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).