4-(2-chloroethyl)oxane

C7H13ClO — CID 63937316

IUPAC4-(2-chloroethyl)oxane
SMILESClCCC1CCOCC1
InChIInChI=1S/C7H13ClO/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2
InChIKeyJYHQKKQUFZIKMD-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.04
Rot. Bonds2

About 4-(2-chloroethyl)oxane

4-(2-chloroethyl)oxane (PubChem CID 63937316) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 4-(2-chloroethyl)oxane.

Molecular Properties

Compound Name4-(2-chloroethyl)oxane
PubChem CID63937316
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name4-(2-chloroethyl)oxane
SMILESClCCC1CCOCC1
InChIInChI=1S/C7H13ClO/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2
InChIKeyJYHQKKQUFZIKMD-UHFFFAOYSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.04
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-(2-chloroethyl)oxane?
The IUPAC name of 4-(2-chloroethyl)oxane (CID 63937316) is 4-(2-chloroethyl)oxane.
What is the SMILES notation for 4-(2-chloroethyl)oxane?
The canonical SMILES for 4-(2-chloroethyl)oxane is ClCCC1CCOCC1.
What is the InChIKey of 4-(2-chloroethyl)oxane?
The InChIKey is JYHQKKQUFZIKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2.
What are the key properties of 4-(2-chloroethyl)oxane?
4-(2-chloroethyl)oxane has a molecular weight of 148.63 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)oxane is sourced from PubChem (CID 63937316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).