3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene

C13H23BrO2 — CID 166569652

IUPAC3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene
SMILESCC1=C(C)C(OC(CBr)OC(C)C)CC1C
InChIInChI=1S/C13H23BrO2/c1-8(2)15-13(7-14)16-12-6-9(3)10(4)11(12)5/h8-9,12-13H,6-7H2,1-5H3
InChIKeySAWGZTGCKWJZSC-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.89
Rot. Bonds5

About 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene

3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene (PubChem CID 166569652) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene.

Molecular Properties

Compound Name3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene
PubChem CID166569652
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene
SMILESCC1=C(C)C(OC(CBr)OC(C)C)CC1C
InChIInChI=1S/C13H23BrO2/c1-8(2)15-13(7-14)16-12-6-9(3)10(4)11(12)5/h8-9,12-13H,6-7H2,1-5H3
InChIKeySAWGZTGCKWJZSC-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.89
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)-1,2,5-trimethylcyclopentene?
The IUPAC name of 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene (CID 166569652) is 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene.
What is the SMILES notation for 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene?
The canonical SMILES for 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene is CC1=C(C)C(OC(CBr)OC(C)C)CC1C.
What is the InChIKey of 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene?
The InChIKey is SAWGZTGCKWJZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-8(2)15-13(7-14)16-12-6-9(3)10(4)11(12)5/h8-9,12-13H,6-7H2,1-5H3.
What are the key properties of 3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene?
3-(2-bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene has a molecular weight of 291.23 g/mol, XLogP of 3.89, 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)-1,2,5-trimethylcyclopentene is sourced from PubChem (CID 166569652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).