1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane

C12H23BrO — CID 64994565

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane
SMILESCC1CCC(OCC(C)(C)CBr)CC1
InChIInChI=1S/C12H23BrO/c1-10-4-6-11(7-5-10)14-9-12(2,3)8-13/h10-11H,4-9H2,1-3H3
InChIKeyHKYHGXLSAOILOC-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.00
Rot. Bonds4

About 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane

1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane (PubChem CID 64994565) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane
PubChem CID64994565
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane
SMILESCC1CCC(OCC(C)(C)CBr)CC1
InChIInChI=1S/C12H23BrO/c1-10-4-6-11(7-5-10)14-9-12(2,3)8-13/h10-11H,4-9H2,1-3H3
InChIKeyHKYHGXLSAOILOC-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane (CID 64994565) is 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane is CC1CCC(OCC(C)(C)CBr)CC1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane?
The InChIKey is HKYHGXLSAOILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-10-4-6-11(7-5-10)14-9-12(2,3)8-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane?
1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane has a molecular weight of 263.22 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropoxy)-4-methylcyclohexane is sourced from PubChem (CID 64994565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).