3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene

C14H25BrO2 — CID 166569659

IUPAC3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene
SMILESCC1=CC(OC(CBr)OCC(C)C)CC1(C)C
InChIInChI=1S/C14H25BrO2/c1-10(2)9-16-13(8-15)17-12-6-11(3)14(4,5)7-12/h6,10,12-13H,7-9H2,1-5H3
InChIKeyVJKGERLETLGZAW-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene

3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene (PubChem CID 166569659) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene.

Molecular Properties

Compound Name3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene
PubChem CID166569659
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Name3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene
SMILESCC1=CC(OC(CBr)OCC(C)C)CC1(C)C
InChIInChI=1S/C14H25BrO2/c1-10(2)9-16-13(8-15)17-12-6-11(3)14(4,5)7-12/h6,10,12-13H,7-9H2,1-5H3
InChIKeyVJKGERLETLGZAW-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.14
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-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene?
The IUPAC name of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene (CID 166569659) is 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene.
What is the SMILES notation for 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene?
The canonical SMILES for 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene is CC1=CC(OC(CBr)OCC(C)C)CC1(C)C.
What is the InChIKey of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene?
The InChIKey is VJKGERLETLGZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-10(2)9-16-13(8-15)17-12-6-11(3)14(4,5)7-12/h6,10,12-13H,7-9H2,1-5H3.
What are the key properties of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene?
3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene has a molecular weight of 305.26 g/mol, XLogP of 4.14, 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-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene is sourced from PubChem (CID 166569659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).