2-bromo-2-butyl-3-propan-2-yloxirane

C9H17BrO — CID 134985922

IUPAC2-bromo-2-butyl-3-propan-2-yloxirane
SMILESCCCCC1(Br)OC1C(C)C
InChIInChI=1S/C9H17BrO/c1-4-5-6-9(10)8(11-9)7(2)3/h7-8H,4-6H2,1-3H3
InChIKeyQTZFNYCJEFDVRZ-UHFFFAOYSA-N
MW221.14 g/mol
LogP3.32
Rot. Bonds4

About 2-bromo-2-butyl-3-propan-2-yloxirane

2-bromo-2-butyl-3-propan-2-yloxirane (PubChem CID 134985922) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 2-bromo-2-butyl-3-propan-2-yloxirane.

Molecular Properties

Compound Name2-bromo-2-butyl-3-propan-2-yloxirane
PubChem CID134985922
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name2-bromo-2-butyl-3-propan-2-yloxirane
SMILESCCCCC1(Br)OC1C(C)C
InChIInChI=1S/C9H17BrO/c1-4-5-6-9(10)8(11-9)7(2)3/h7-8H,4-6H2,1-3H3
InChIKeyQTZFNYCJEFDVRZ-UHFFFAOYSA-N
XLogP3.32
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.32
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-bromo-2-butyl-3-propan-2-yloxirane?
The IUPAC name of 2-bromo-2-butyl-3-propan-2-yloxirane (CID 134985922) is 2-bromo-2-butyl-3-propan-2-yloxirane.
What is the SMILES notation for 2-bromo-2-butyl-3-propan-2-yloxirane?
The canonical SMILES for 2-bromo-2-butyl-3-propan-2-yloxirane is CCCCC1(Br)OC1C(C)C.
What is the InChIKey of 2-bromo-2-butyl-3-propan-2-yloxirane?
The InChIKey is QTZFNYCJEFDVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-4-5-6-9(10)8(11-9)7(2)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-bromo-2-butyl-3-propan-2-yloxirane?
2-bromo-2-butyl-3-propan-2-yloxirane has a molecular weight of 221.14 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-butyl-3-propan-2-yloxirane is sourced from PubChem (CID 134985922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).