3-(2-chloroethoxy)but-1-ene

C6H11ClO — CID 55300957

IUPAC3-(2-chloroethoxy)but-1-ene
SMILESC=CC(C)OCCCl
InChIInChI=1S/C6H11ClO/c1-3-6(2)8-5-4-7/h3,6H,1,4-5H2,2H3
InChIKeyIHXFXGUHRPFUIO-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.82
Rot. Bonds4

About 3-(2-chloroethoxy)but-1-ene

3-(2-chloroethoxy)but-1-ene (PubChem CID 55300957) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 3-(2-chloroethoxy)but-1-ene.

Molecular Properties

Compound Name3-(2-chloroethoxy)but-1-ene
PubChem CID55300957
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name3-(2-chloroethoxy)but-1-ene
SMILESC=CC(C)OCCCl
InChIInChI=1S/C6H11ClO/c1-3-6(2)8-5-4-7/h3,6H,1,4-5H2,2H3
InChIKeyIHXFXGUHRPFUIO-UHFFFAOYSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)but-1-ene?
The IUPAC name of 3-(2-chloroethoxy)but-1-ene (CID 55300957) is 3-(2-chloroethoxy)but-1-ene.
What is the SMILES notation for 3-(2-chloroethoxy)but-1-ene?
The canonical SMILES for 3-(2-chloroethoxy)but-1-ene is C=CC(C)OCCCl.
What is the InChIKey of 3-(2-chloroethoxy)but-1-ene?
The InChIKey is IHXFXGUHRPFUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-3-6(2)8-5-4-7/h3,6H,1,4-5H2,2H3.
What are the key properties of 3-(2-chloroethoxy)but-1-ene?
3-(2-chloroethoxy)but-1-ene has a molecular weight of 134.61 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)but-1-ene is sourced from PubChem (CID 55300957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).