3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene

C11H19BrO2 — CID 86182623

IUPAC3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene
SMILESCOC(C)(CBr)OC1C=C(C)CCC1
InChIInChI=1S/C11H19BrO2/c1-9-5-4-6-10(7-9)14-11(2,8-12)13-3/h7,10H,4-6,8H2,1-3H3
InChIKeyCYQIXYRQIGJKRN-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.26
Rot. Bonds4

About 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene

3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene (PubChem CID 86182623) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene.

Molecular Properties

Compound Name3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene
PubChem CID86182623
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene
SMILESCOC(C)(CBr)OC1C=C(C)CCC1
InChIInChI=1S/C11H19BrO2/c1-9-5-4-6-10(7-9)14-11(2,8-12)13-3/h7,10H,4-6,8H2,1-3H3
InChIKeyCYQIXYRQIGJKRN-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.26
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-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene 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-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene?
The IUPAC name of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene (CID 86182623) is 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene.
What is the SMILES notation for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene?
The canonical SMILES for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene is COC(C)(CBr)OC1C=C(C)CCC1.
What is the InChIKey of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene?
The InChIKey is CYQIXYRQIGJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-9-5-4-6-10(7-9)14-11(2,8-12)13-3/h7,10H,4-6,8H2,1-3H3.
What are the key properties of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene?
3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene has a molecular weight of 263.17 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene is sourced from PubChem (CID 86182623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).