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

C13H23BrO2 — CID 166569648

IUPAC3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene
SMILESCCCOC(CBr)OC1C=C(C)C(C)(C)C1
InChIInChI=1S/C13H23BrO2/c1-5-6-15-12(9-14)16-11-7-10(2)13(3,4)8-11/h7,11-12H,5-6,8-9H2,1-4H3
InChIKeyDGOZFOVKSIIIHE-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.90
Rot. Bonds6

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

3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene (PubChem CID 166569648) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene.

Molecular Properties

Compound Name3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene
PubChem CID166569648
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene
SMILESCCCOC(CBr)OC1C=C(C)C(C)(C)C1
InChIInChI=1S/C13H23BrO2/c1-5-6-15-12(9-14)16-11-7-10(2)13(3,4)8-11/h7,11-12H,5-6,8-9H2,1-4H3
InChIKeyDGOZFOVKSIIIHE-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'}

Analyze 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Bromo-1-ethoxyethoxy)-1-methylcyclohex-1-ene
CID 13616444
(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11001157
3-[(1-Bromo-2-methoxypropan-2-yl)oxy]-1,5,5-trimethylcyclohex-1-ene
CID 71350327
1-Bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene
CID 22749317
(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 57207982
3-(2-Bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene
CID 166569625
3-(2-Bromo-1-propoxyethoxy)-1-methylcyclopentene
CID 166569626
3-(2-Bromo-1-propoxyethoxy)-1,2,5-trimethylcyclopentene
CID 166569627
3-(2-Bromo-1-propan-2-yloxyethoxy)-1-methylcyclopentene
CID 166569637
3-(2-Bromo-1-ethoxyethoxy)-4-methylcyclopentene
CID 166569639
3-(2-Iodo-1-methoxyethoxy)-1,5,5-trimethylcyclopentene
CID 166569640
3-(2-Bromo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene
CID 166569652

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene?
The IUPAC name of 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene (CID 166569648) is 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene.
What is the SMILES notation for 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene?
The canonical SMILES for 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene is CCCOC(CBr)OC1C=C(C)C(C)(C)C1.
What is the InChIKey of 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene?
The InChIKey is DGOZFOVKSIIIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-5-6-15-12(9-14)16-11-7-10(2)13(3,4)8-11/h7,11-12H,5-6,8-9H2,1-4H3.
What are the key properties of 3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene?
3-(2-bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene 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-propoxyethoxy)-1,5,5-trimethylcyclopentene is sourced from PubChem (CID 166569648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).