3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene

C11H19BrO2 — CID 166569637

IUPAC3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene
SMILESCC1=CC(OC(CBr)OC(C)C)CC1
InChIInChI=1S/C11H19BrO2/c1-8(2)13-11(7-12)14-10-5-4-9(3)6-10/h6,8,10-11H,4-5,7H2,1-3H3
InChIKeyWBPDZSFOFGGVIV-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.26
Rot. Bonds5

About 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene

3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene (PubChem CID 166569637) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene.

Molecular Properties

Compound Name3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene
PubChem CID166569637
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene
SMILESCC1=CC(OC(CBr)OC(C)C)CC1
InChIInChI=1S/C11H19BrO2/c1-8(2)13-11(7-12)14-10-5-4-9(3)6-10/h6,8,10-11H,4-5,7H2,1-3H3
InChIKeyWBPDZSFOFGGVIV-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene?
The IUPAC name of 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene (CID 166569637) is 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene.
What is the SMILES notation for 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene?
The canonical SMILES for 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene is CC1=CC(OC(CBr)OC(C)C)CC1.
What is the InChIKey of 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene?
The InChIKey is WBPDZSFOFGGVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-8(2)13-11(7-12)14-10-5-4-9(3)6-10/h6,8,10-11H,4-5,7H2,1-3H3.
What are the key properties of 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene?
3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene has a molecular weight of 263.17 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene is sourced from PubChem (CID 166569637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).