4,4-bis(chloromethyl)oxane

C7H12Cl2O — CID 19858283

IUPAC4,4-bis(chloromethyl)oxane
SMILESClCC1(CCl)CCOCC1
InChIInChI=1S/C7H12Cl2O/c8-5-7(6-9)1-3-10-4-2-7/h1-6H2
InChIKeyUCMPIDSRISWZLR-UHFFFAOYSA-N
MW183.08 g/mol
LogP2.26
Rot. Bonds2

About 4,4-bis(chloromethyl)oxane

4,4-bis(chloromethyl)oxane (PubChem CID 19858283) has the molecular formula C7H12Cl2O and a molecular weight of 183.08 g/mol. Its IUPAC name is 4,4-bis(chloromethyl)oxane.

Molecular Properties

Compound Name4,4-bis(chloromethyl)oxane
PubChem CID19858283
Molecular FormulaC7H12Cl2O
Molecular Weight183.08 g/mol
Exact Mass182.03
IUPAC Name4,4-bis(chloromethyl)oxane
SMILESClCC1(CCl)CCOCC1
InChIInChI=1S/C7H12Cl2O/c8-5-7(6-9)1-3-10-4-2-7/h1-6H2
InChIKeyUCMPIDSRISWZLR-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 52.26
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-bis(chloromethyl)oxane?
The IUPAC name of 4,4-bis(chloromethyl)oxane (CID 19858283) is 4,4-bis(chloromethyl)oxane.
What is the SMILES notation for 4,4-bis(chloromethyl)oxane?
The canonical SMILES for 4,4-bis(chloromethyl)oxane is ClCC1(CCl)CCOCC1.
What is the InChIKey of 4,4-bis(chloromethyl)oxane?
The InChIKey is UCMPIDSRISWZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O/c8-5-7(6-9)1-3-10-4-2-7/h1-6H2.
What are the key properties of 4,4-bis(chloromethyl)oxane?
4,4-bis(chloromethyl)oxane has a molecular weight of 183.08 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(chloromethyl)oxane is sourced from PubChem (CID 19858283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).