4-chloro-3-(chloromethyl)oxane

C6H10Cl2O — CID 55303155

IUPAC4-chloro-3-(chloromethyl)oxane
SMILESClCC1COCCC1Cl
InChIInChI=1S/C6H10Cl2O/c7-3-5-4-9-2-1-6(5)8/h5-6H,1-4H2
InChIKeyWLGPQNXMTNGZAY-UHFFFAOYSA-N
MW169.05 g/mol
LogP1.87
Rot. Bonds1

About 4-chloro-3-(chloromethyl)oxane

4-chloro-3-(chloromethyl)oxane (PubChem CID 55303155) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)oxane.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)oxane
PubChem CID55303155
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name4-chloro-3-(chloromethyl)oxane
SMILESClCC1COCCC1Cl
InChIInChI=1S/C6H10Cl2O/c7-3-5-4-9-2-1-6(5)8/h5-6H,1-4H2
InChIKeyWLGPQNXMTNGZAY-UHFFFAOYSA-N
XLogP1.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(chloromethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(chloromethyl)tetrahydro-2H-pyran
CID 16767489
4-(Chloromethyl)oxane
CID 62386193
4-(2-Chloroethyl)oxane
CID 63937316
2,6-Dichloro-tetrahydropyran
CID 524397
3-(Chloromethyl)-4,4-dichlorotetrahydropyran
CID 13099185
2-Chloro-4-methyloxane
CID 12438357
(3S,4R)-4-chloro-3-ethyltetrahydro-2H-pyran
CID 643019
2H-pyran, 4-chloro-3-ethyltetrahydro-, (3S,4S)-
CID 643020
(3S,4R)-4-chloro-3-methyloxane
CID 130952407
4-Chloro-3-ethyloxane
CID 13087289
4,4-Bis(chloromethyl)oxane
CID 19858283
2-Chloro-3-methyloxane
CID 23124415

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)oxane?
The IUPAC name of 4-chloro-3-(chloromethyl)oxane (CID 55303155) is 4-chloro-3-(chloromethyl)oxane.
What is the SMILES notation for 4-chloro-3-(chloromethyl)oxane?
The canonical SMILES for 4-chloro-3-(chloromethyl)oxane is ClCC1COCCC1Cl.
What is the InChIKey of 4-chloro-3-(chloromethyl)oxane?
The InChIKey is WLGPQNXMTNGZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c7-3-5-4-9-2-1-6(5)8/h5-6H,1-4H2.
What are the key properties of 4-chloro-3-(chloromethyl)oxane?
4-chloro-3-(chloromethyl)oxane has a molecular weight of 169.05 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)oxane is sourced from PubChem (CID 55303155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).