1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane

C12H23BrO — CID 165476515

IUPAC1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane
SMILESCC1CC(C)CC(OC(C)(C)CBr)C1
InChIInChI=1S/C12H23BrO/c1-9-5-10(2)7-11(6-9)14-12(3,4)8-13/h9-11H,5-8H2,1-4H3
InChIKeyWKNYMMWAYYNLEN-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.00
Rot. Bonds3

About 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane

1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane (PubChem CID 165476515) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane.

Molecular Properties

Compound Name1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane
PubChem CID165476515
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane
SMILESCC1CC(C)CC(OC(C)(C)CBr)C1
InChIInChI=1S/C12H23BrO/c1-9-5-10(2)7-11(6-9)14-12(3,4)8-13/h9-11H,5-8H2,1-4H3
InChIKeyWKNYMMWAYYNLEN-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane?
The IUPAC name of 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane (CID 165476515) is 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane.
What is the SMILES notation for 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane?
The canonical SMILES for 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane is CC1CC(C)CC(OC(C)(C)CBr)C1.
What is the InChIKey of 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane?
The InChIKey is WKNYMMWAYYNLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-9-5-10(2)7-11(6-9)14-12(3,4)8-13/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane?
1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane has a molecular weight of 263.22 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-methylpropan-2-yl)oxy-3,5-dimethylcyclohexane is sourced from PubChem (CID 165476515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).