1-bromo-4-prop-2-enoxybut-2-yne

C7H9BrO — CID 10511841

IUPAC1-bromo-4-prop-2-enoxybut-2-yne
SMILESC=CCOCC#CCBr
InChIInChI=1S/C7H9BrO/c1-2-6-9-7-4-3-5-8/h2H,1,5-7H2
InChIKeyOUOOIKUTIFTWFA-UHFFFAOYSA-N
MW189.05 g/mol
LogP1.59
Rot. Bonds3

About 1-bromo-4-prop-2-enoxybut-2-yne

1-bromo-4-prop-2-enoxybut-2-yne (PubChem CID 10511841) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 1-bromo-4-prop-2-enoxybut-2-yne.

Molecular Properties

Compound Name1-bromo-4-prop-2-enoxybut-2-yne
PubChem CID10511841
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name1-bromo-4-prop-2-enoxybut-2-yne
SMILESC=CCOCC#CCBr
InChIInChI=1S/C7H9BrO/c1-2-6-9-7-4-3-5-8/h2H,1,5-7H2
InChIKeyOUOOIKUTIFTWFA-UHFFFAOYSA-N
XLogP1.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 51.59
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-prop-2-enoxybut-2-yne?
The IUPAC name of 1-bromo-4-prop-2-enoxybut-2-yne (CID 10511841) is 1-bromo-4-prop-2-enoxybut-2-yne.
What is the SMILES notation for 1-bromo-4-prop-2-enoxybut-2-yne?
The canonical SMILES for 1-bromo-4-prop-2-enoxybut-2-yne is C=CCOCC#CCBr.
What is the InChIKey of 1-bromo-4-prop-2-enoxybut-2-yne?
The InChIKey is OUOOIKUTIFTWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c1-2-6-9-7-4-3-5-8/h2H,1,5-7H2.
What are the key properties of 1-bromo-4-prop-2-enoxybut-2-yne?
1-bromo-4-prop-2-enoxybut-2-yne has a molecular weight of 189.05 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-prop-2-enoxybut-2-yne is sourced from PubChem (CID 10511841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).