3-(2,2-dichloroethyl)-4-methyloxolane

C7H12Cl2O — CID 85279829

IUPAC3-(2,2-dichloroethyl)-4-methyloxolane
SMILESCC1COCC1CC(Cl)Cl
InChIInChI=1S/C7H12Cl2O/c1-5-3-10-4-6(5)2-7(8)9/h5-7H,2-4H2,1H3
InChIKeyCXNLPDHVTXWNIC-UHFFFAOYSA-N
MW183.08 g/mol
LogP2.46
Rot. Bonds2

About 3-(2,2-dichloroethyl)-4-methyloxolane

3-(2,2-dichloroethyl)-4-methyloxolane (PubChem CID 85279829) has the molecular formula C7H12Cl2O and a molecular weight of 183.08 g/mol. Its IUPAC name is 3-(2,2-dichloroethyl)-4-methyloxolane.

Molecular Properties

Compound Name3-(2,2-dichloroethyl)-4-methyloxolane
PubChem CID85279829
Molecular FormulaC7H12Cl2O
Molecular Weight183.08 g/mol
Exact Mass182.03
IUPAC Name3-(2,2-dichloroethyl)-4-methyloxolane
SMILESCC1COCC1CC(Cl)Cl
InChIInChI=1S/C7H12Cl2O/c1-5-3-10-4-6(5)2-7(8)9/h5-7H,2-4H2,1H3
InChIKeyCXNLPDHVTXWNIC-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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 3-(2,2-dichloroethyl)-4-methyloxolane?
The IUPAC name of 3-(2,2-dichloroethyl)-4-methyloxolane (CID 85279829) is 3-(2,2-dichloroethyl)-4-methyloxolane.
What is the SMILES notation for 3-(2,2-dichloroethyl)-4-methyloxolane?
The canonical SMILES for 3-(2,2-dichloroethyl)-4-methyloxolane is CC1COCC1CC(Cl)Cl.
What is the InChIKey of 3-(2,2-dichloroethyl)-4-methyloxolane?
The InChIKey is CXNLPDHVTXWNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O/c1-5-3-10-4-6(5)2-7(8)9/h5-7H,2-4H2,1H3.
What are the key properties of 3-(2,2-dichloroethyl)-4-methyloxolane?
3-(2,2-dichloroethyl)-4-methyloxolane has a molecular weight of 183.08 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroethyl)-4-methyloxolane is sourced from PubChem (CID 85279829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).