3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene

C12H21BrO2 — CID 135042780

IUPAC3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene
SMILESCC(C)COC(CBr)OC1C=CCCC1
InChIInChI=1S/C12H21BrO2/c1-10(2)9-14-12(8-13)15-11-6-4-3-5-7-11/h4,6,10-12H,3,5,7-9H2,1-2H3
InChIKeyCIQPEBMKOKFWCQ-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.51
Rot. Bonds6

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

3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene (PubChem CID 135042780) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene.

Molecular Properties

Compound Name3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene
PubChem CID135042780
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene
SMILESCC(C)COC(CBr)OC1C=CCCC1
InChIInChI=1S/C12H21BrO2/c1-10(2)9-14-12(8-13)15-11-6-4-3-5-7-11/h4,6,10-12H,3,5,7-9H2,1-2H3
InChIKeyCIQPEBMKOKFWCQ-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.51
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-(2-methylpropoxy)ethoxy]cyclohexene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene?
The IUPAC name of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene (CID 135042780) is 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene.
What is the SMILES notation for 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene?
The canonical SMILES for 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene is CC(C)COC(CBr)OC1C=CCCC1.
What is the InChIKey of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene?
The InChIKey is CIQPEBMKOKFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-10(2)9-14-12(8-13)15-11-6-4-3-5-7-11/h4,6,10-12H,3,5,7-9H2,1-2H3.
What are the key properties of 3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene?
3-[2-bromo-1-(2-methylpropoxy)ethoxy]cyclohexene has a molecular weight of 277.20 g/mol, XLogP of 3.51, 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]cyclohexene is sourced from PubChem (CID 135042780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).