3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene

C14H25BrO2 — CID 166569669

IUPAC3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene
SMILESCCCCOC(CBr)OC1C=C(C)C(C)(C)C1
InChIInChI=1S/C14H25BrO2/c1-5-6-7-16-13(10-15)17-12-8-11(2)14(3,4)9-12/h8,12-13H,5-7,9-10H2,1-4H3
InChIKeyUUXVJCXPWJRWEI-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.29
Rot. Bonds7

About 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene

3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene (PubChem CID 166569669) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene.

Molecular Properties

Compound Name3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene
PubChem CID166569669
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Name3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene
SMILESCCCCOC(CBr)OC1C=C(C)C(C)(C)C1
InChIInChI=1S/C14H25BrO2/c1-5-6-7-16-13(10-15)17-12-8-11(2)14(3,4)9-12/h8,12-13H,5-7,9-10H2,1-4H3
InChIKeyUUXVJCXPWJRWEI-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyethoxy)-1,5,5-trimethylcyclopentene?
The IUPAC name of 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene (CID 166569669) is 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene.
What is the SMILES notation for 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene?
The canonical SMILES for 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene is CCCCOC(CBr)OC1C=C(C)C(C)(C)C1.
What is the InChIKey of 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene?
The InChIKey is UUXVJCXPWJRWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-5-6-7-16-13(10-15)17-12-8-11(2)14(3,4)9-12/h8,12-13H,5-7,9-10H2,1-4H3.
What are the key properties of 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene?
3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene has a molecular weight of 305.26 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene is sourced from PubChem (CID 166569669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).