1-bromo-4-(methoxymethoxy)but-2-ene

C6H11BrO2 — CID 71357416

IUPAC1-bromo-4-(methoxymethoxy)but-2-ene
SMILESCOCOCC=CCBr
InChIInChI=1S/C6H11BrO2/c1-8-6-9-5-3-2-4-7/h2-3H,4-6H2,1H3
InChIKeyPNYFMTZUHIEXMT-UHFFFAOYSA-N
MW195.06 g/mol
LogP1.56
Rot. Bonds5

About 1-bromo-4-(methoxymethoxy)but-2-ene

1-bromo-4-(methoxymethoxy)but-2-ene (PubChem CID 71357416) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is 1-bromo-4-(methoxymethoxy)but-2-ene.

Molecular Properties

Compound Name1-bromo-4-(methoxymethoxy)but-2-ene
PubChem CID71357416
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name1-bromo-4-(methoxymethoxy)but-2-ene
SMILESCOCOCC=CCBr
InChIInChI=1S/C6H11BrO2/c1-8-6-9-5-3-2-4-7/h2-3H,4-6H2,1H3
InChIKeyPNYFMTZUHIEXMT-UHFFFAOYSA-N
XLogP1.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(methoxymethoxy)but-2-ene?
The IUPAC name of 1-bromo-4-(methoxymethoxy)but-2-ene (CID 71357416) is 1-bromo-4-(methoxymethoxy)but-2-ene.
What is the SMILES notation for 1-bromo-4-(methoxymethoxy)but-2-ene?
The canonical SMILES for 1-bromo-4-(methoxymethoxy)but-2-ene is COCOCC=CCBr.
What is the InChIKey of 1-bromo-4-(methoxymethoxy)but-2-ene?
The InChIKey is PNYFMTZUHIEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-8-6-9-5-3-2-4-7/h2-3H,4-6H2,1H3.
What are the key properties of 1-bromo-4-(methoxymethoxy)but-2-ene?
1-bromo-4-(methoxymethoxy)but-2-ene has a molecular weight of 195.06 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(methoxymethoxy)but-2-ene is sourced from PubChem (CID 71357416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).