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

C13H23BrO2 — CID 166569662

IUPAC3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene
SMILESCC1=C(C)C(OC(CBr)OCC(C)C)CC1
InChIInChI=1S/C13H23BrO2/c1-9(2)8-15-13(7-14)16-12-6-5-10(3)11(12)4/h9,12-13H,5-8H2,1-4H3
InChIKeyBBQMKDMDXLMAFK-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.90
Rot. Bonds6

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

3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene (PubChem CID 166569662) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene.

Molecular Properties

Compound Name3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene
PubChem CID166569662
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene
SMILESCC1=C(C)C(OC(CBr)OCC(C)C)CC1
InChIInChI=1S/C13H23BrO2/c1-9(2)8-15-13(7-14)16-12-6-5-10(3)11(12)4/h9,12-13H,5-8H2,1-4H3
InChIKeyBBQMKDMDXLMAFK-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.90
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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Related Compounds

3-(2-Bromo-1-ethoxyethoxy)-1-methylcyclohex-1-ene
CID 13616444
3-[2-Bromo-1-(2-methylpropoxy)ethoxy]cyclohexene
CID 135042780
3-(1-Bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene
CID 11011282
1-Bromo-3-(1-ethoxyethoxy)-2-methylcyclopentene
CID 22749340
(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 57207982
3-(2-Bromo-1-propoxyethoxy)-1-methylcyclopentene
CID 166569626
3-(2-Bromo-1-propoxyethoxy)-1,2,5-trimethylcyclopentene
CID 166569627
3-(1-Butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene
CID 166569632
3-(2-Bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene
CID 166569637
3-(2-Iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene
CID 166569642
3-(2-Bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene
CID 166569652
3-(2-Bromo-1-ethoxyethoxy)-1-methylcyclopentene
CID 166569653

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene?
The IUPAC name of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene (CID 166569662) is 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene.
What is the SMILES notation for 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene?
The canonical SMILES for 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene is CC1=C(C)C(OC(CBr)OCC(C)C)CC1.
What is the InChIKey of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene?
The InChIKey is BBQMKDMDXLMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-9(2)8-15-13(7-14)16-12-6-5-10(3)11(12)4/h9,12-13H,5-8H2,1-4H3.
What are the key properties of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene?
3-[2-bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene has a molecular weight of 291.23 g/mol, XLogP of 3.90, 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]-1,2-dimethylcyclopentene is sourced from PubChem (CID 166569662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).