2-(2-bromoethoxy)buta-1,3-diene

C6H9BrO — CID 123425232

IUPAC2-(2-bromoethoxy)buta-1,3-diene
SMILESC=CC(=C)OCCBr
InChIInChI=1S/C6H9BrO/c1-3-6(2)8-5-4-7/h3H,1-2,4-5H2
InChIKeyIZEVTCXUQPABKA-UHFFFAOYSA-N
MW177.04 g/mol
LogP2.10
Rot. Bonds4

About 2-(2-bromoethoxy)buta-1,3-diene

2-(2-bromoethoxy)buta-1,3-diene (PubChem CID 123425232) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is 2-(2-bromoethoxy)buta-1,3-diene.

Molecular Properties

Compound Name2-(2-bromoethoxy)buta-1,3-diene
PubChem CID123425232
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name2-(2-bromoethoxy)buta-1,3-diene
SMILESC=CC(=C)OCCBr
InChIInChI=1S/C6H9BrO/c1-3-6(2)8-5-4-7/h3H,1-2,4-5H2
InChIKeyIZEVTCXUQPABKA-UHFFFAOYSA-N
XLogP2.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)buta-1,3-diene?
The IUPAC name of 2-(2-bromoethoxy)buta-1,3-diene (CID 123425232) is 2-(2-bromoethoxy)buta-1,3-diene.
What is the SMILES notation for 2-(2-bromoethoxy)buta-1,3-diene?
The canonical SMILES for 2-(2-bromoethoxy)buta-1,3-diene is C=CC(=C)OCCBr.
What is the InChIKey of 2-(2-bromoethoxy)buta-1,3-diene?
The InChIKey is IZEVTCXUQPABKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO/c1-3-6(2)8-5-4-7/h3H,1-2,4-5H2.
What are the key properties of 2-(2-bromoethoxy)buta-1,3-diene?
2-(2-bromoethoxy)buta-1,3-diene has a molecular weight of 177.04 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)buta-1,3-diene is sourced from PubChem (CID 123425232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).