2-(5-bromo-3-ethylheptan-3-yl)oxirane

C11H21BrO — CID 88988153

IUPAC2-(5-bromo-3-ethylheptan-3-yl)oxirane
SMILESCCC(Br)CC(CC)(CC)C1CO1
InChIInChI=1S/C11H21BrO/c1-4-9(12)7-11(5-2,6-3)10-8-13-10/h9-10H,4-8H2,1-3H3
InChIKeyCKNGLKWJFABNPB-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.76
Rot. Bonds6

About 2-(5-bromo-3-ethylheptan-3-yl)oxirane

2-(5-bromo-3-ethylheptan-3-yl)oxirane (PubChem CID 88988153) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylheptan-3-yl)oxirane.

Molecular Properties

Compound Name2-(5-bromo-3-ethylheptan-3-yl)oxirane
PubChem CID88988153
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name2-(5-bromo-3-ethylheptan-3-yl)oxirane
SMILESCCC(Br)CC(CC)(CC)C1CO1
InChIInChI=1S/C11H21BrO/c1-4-9(12)7-11(5-2,6-3)10-8-13-10/h9-10H,4-8H2,1-3H3
InChIKeyCKNGLKWJFABNPB-UHFFFAOYSA-N
XLogP3.76
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylheptan-3-yl)oxirane?
The IUPAC name of 2-(5-bromo-3-ethylheptan-3-yl)oxirane (CID 88988153) is 2-(5-bromo-3-ethylheptan-3-yl)oxirane.
What is the SMILES notation for 2-(5-bromo-3-ethylheptan-3-yl)oxirane?
The canonical SMILES for 2-(5-bromo-3-ethylheptan-3-yl)oxirane is CCC(Br)CC(CC)(CC)C1CO1.
What is the InChIKey of 2-(5-bromo-3-ethylheptan-3-yl)oxirane?
The InChIKey is CKNGLKWJFABNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-4-9(12)7-11(5-2,6-3)10-8-13-10/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-(5-bromo-3-ethylheptan-3-yl)oxirane?
2-(5-bromo-3-ethylheptan-3-yl)oxirane has a molecular weight of 249.19 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylheptan-3-yl)oxirane is sourced from PubChem (CID 88988153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).