2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane

C10H17BrO3 — CID 100916029

IUPAC2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane
SMILESC=C=CCOOC(CBr)OC(C)(C)C
InChIInChI=1S/C10H17BrO3/c1-5-6-7-12-14-9(8-11)13-10(2,3)4/h6,9H,1,7-8H2,2-4H3
InChIKeyGHFFISOXLFQNST-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.81
Rot. Bonds6

About 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane

2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane (PubChem CID 100916029) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane.

Molecular Properties

Compound Name2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane
PubChem CID100916029
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Name2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane
SMILESC=C=CCOOC(CBr)OC(C)(C)C
InChIInChI=1S/C10H17BrO3/c1-5-6-7-12-14-9(8-11)13-10(2,3)4/h6,9H,1,7-8H2,2-4H3
InChIKeyGHFFISOXLFQNST-UHFFFAOYSA-N
XLogP2.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane?
The IUPAC name of 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane (CID 100916029) is 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane.
What is the SMILES notation for 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane?
The canonical SMILES for 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane is C=C=CCOOC(CBr)OC(C)(C)C.
What is the InChIKey of 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane?
The InChIKey is GHFFISOXLFQNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3/c1-5-6-7-12-14-9(8-11)13-10(2,3)4/h6,9H,1,7-8H2,2-4H3.
What are the key properties of 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane?
2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane has a molecular weight of 265.15 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1-buta-2,3-dienylperoxyethoxy)-2-methylpropane is sourced from PubChem (CID 100916029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).