1-chloro-4-ethoxybut-2-yne

C6H9ClO — CID 55302777

IUPAC1-chloro-4-ethoxybut-2-yne
SMILESCCOCC#CCCl
InChIInChI=1S/C6H9ClO/c1-2-8-6-4-3-5-7/h2,5-6H2,1H3
InChIKeyHUKFLXLPWWOHAQ-UHFFFAOYSA-N
MW132.59 g/mol
LogP1.27
Rot. Bonds2

About 1-chloro-4-ethoxybut-2-yne

1-chloro-4-ethoxybut-2-yne (PubChem CID 55302777) has the molecular formula C6H9ClO and a molecular weight of 132.59 g/mol. Its IUPAC name is 1-chloro-4-ethoxybut-2-yne.

Molecular Properties

Compound Name1-chloro-4-ethoxybut-2-yne
PubChem CID55302777
Molecular FormulaC6H9ClO
Molecular Weight132.59 g/mol
Exact Mass132.03
IUPAC Name1-chloro-4-ethoxybut-2-yne
SMILESCCOCC#CCCl
InChIInChI=1S/C6H9ClO/c1-2-8-6-4-3-5-7/h2,5-6H2,1H3
InChIKeyHUKFLXLPWWOHAQ-UHFFFAOYSA-N
XLogP1.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 51.27
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethoxybut-2-yne?
The IUPAC name of 1-chloro-4-ethoxybut-2-yne (CID 55302777) is 1-chloro-4-ethoxybut-2-yne.
What is the SMILES notation for 1-chloro-4-ethoxybut-2-yne?
The canonical SMILES for 1-chloro-4-ethoxybut-2-yne is CCOCC#CCCl.
What is the InChIKey of 1-chloro-4-ethoxybut-2-yne?
The InChIKey is HUKFLXLPWWOHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO/c1-2-8-6-4-3-5-7/h2,5-6H2,1H3.
What are the key properties of 1-chloro-4-ethoxybut-2-yne?
1-chloro-4-ethoxybut-2-yne has a molecular weight of 132.59 g/mol, XLogP of 1.27, 2 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-yne is sourced from PubChem (CID 55302777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).