3-chloro-2-ethoxyoxane

C7H13ClO2 — CID 524402

IUPAC3-chloro-2-ethoxyoxane
SMILESCCOC1OCCCC1Cl
InChIInChI=1S/C7H13ClO2/c1-2-9-7-6(8)4-3-5-10-7/h6-7H,2-5H2,1H3
InChIKeyOZJLVSAMSVIOFG-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.77
Rot. Bonds2

About 3-chloro-2-ethoxyoxane

3-chloro-2-ethoxyoxane (PubChem CID 524402) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 3-chloro-2-ethoxyoxane.

Molecular Properties

Compound Name3-chloro-2-ethoxyoxane
PubChem CID524402
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name3-chloro-2-ethoxyoxane
SMILESCCOC1OCCCC1Cl
InChIInChI=1S/C7H13ClO2/c1-2-9-7-6(8)4-3-5-10-7/h6-7H,2-5H2,1H3
InChIKeyOZJLVSAMSVIOFG-UHFFFAOYSA-N
XLogP1.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.77
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 3-chloro-2-ethoxyoxane?
The IUPAC name of 3-chloro-2-ethoxyoxane (CID 524402) is 3-chloro-2-ethoxyoxane.
What is the SMILES notation for 3-chloro-2-ethoxyoxane?
The canonical SMILES for 3-chloro-2-ethoxyoxane is CCOC1OCCCC1Cl.
What is the InChIKey of 3-chloro-2-ethoxyoxane?
The InChIKey is OZJLVSAMSVIOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-2-9-7-6(8)4-3-5-10-7/h6-7H,2-5H2,1H3.
What are the key properties of 3-chloro-2-ethoxyoxane?
3-chloro-2-ethoxyoxane has a molecular weight of 164.63 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethoxyoxane is sourced from PubChem (CID 524402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).