1-chloro-4-ethoxybut-2-ene

C6H11ClO — CID 567303

IUPAC1-chloro-4-ethoxybut-2-ene
SMILESCCOCC=CCCl
InChIInChI=1S/C6H11ClO/c1-2-8-6-4-3-5-7/h3-4H,2,5-6H2,1H3
InChIKeyACPYSKZHRVGHQA-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.82
Rot. Bonds4

About 1-chloro-4-ethoxybut-2-ene

1-chloro-4-ethoxybut-2-ene (PubChem CID 567303) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 1-chloro-4-ethoxybut-2-ene.

Molecular Properties

Compound Name1-chloro-4-ethoxybut-2-ene
PubChem CID567303
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name1-chloro-4-ethoxybut-2-ene
SMILESCCOCC=CCCl
InChIInChI=1S/C6H11ClO/c1-2-8-6-4-3-5-7/h3-4H,2,5-6H2,1H3
InChIKeyACPYSKZHRVGHQA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-chloro-4-ethoxybut-2-ene?
The IUPAC name of 1-chloro-4-ethoxybut-2-ene (CID 567303) is 1-chloro-4-ethoxybut-2-ene.
What is the SMILES notation for 1-chloro-4-ethoxybut-2-ene?
The canonical SMILES for 1-chloro-4-ethoxybut-2-ene is CCOCC=CCCl.
What is the InChIKey of 1-chloro-4-ethoxybut-2-ene?
The InChIKey is ACPYSKZHRVGHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-2-8-6-4-3-5-7/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-chloro-4-ethoxybut-2-ene?
1-chloro-4-ethoxybut-2-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 1-chloro-4-ethoxybut-2-ene is sourced from PubChem (CID 567303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).