3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene

C12H21BrO2 — CID 166569625

IUPAC3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene
SMILESCCCOC(CBr)OC1C=CCC1(C)C
InChIInChI=1S/C12H21BrO2/c1-4-8-14-11(9-13)15-10-6-5-7-12(10,2)3/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyBPOICMADEOLGAI-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.51
Rot. Bonds6

About 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene

3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene (PubChem CID 166569625) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene.

Molecular Properties

Compound Name3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene
PubChem CID166569625
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene
SMILESCCCOC(CBr)OC1C=CCC1(C)C
InChIInChI=1S/C12H21BrO2/c1-4-8-14-11(9-13)15-10-6-5-7-12(10,2)3/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyBPOICMADEOLGAI-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.51
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-propoxyethoxy)-4,4-dimethylcyclopentene?
The IUPAC name of 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene (CID 166569625) is 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene.
What is the SMILES notation for 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene?
The canonical SMILES for 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene is CCCOC(CBr)OC1C=CCC1(C)C.
What is the InChIKey of 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene?
The InChIKey is BPOICMADEOLGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-4-8-14-11(9-13)15-10-6-5-7-12(10,2)3/h5-6,10-11H,4,7-9H2,1-3H3.
What are the key properties of 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene?
3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene has a molecular weight of 277.20 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene is sourced from PubChem (CID 166569625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).