3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane

C13H17BrO2 — CID 63557572

IUPAC3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
SMILESCc1cc(CBr)cc(C)c1OC1CCOC1
InChIInChI=1S/C13H17BrO2/c1-9-5-11(7-14)6-10(2)13(9)16-12-3-4-15-8-12/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyYUWMQYAHWPWCSH-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.37
Rot. Bonds3

About 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane

3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane (PubChem CID 63557572) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
PubChem CID63557572
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
SMILESCc1cc(CBr)cc(C)c1OC1CCOC1
InChIInChI=1S/C13H17BrO2/c1-9-5-11(7-14)6-10(2)13(9)16-12-3-4-15-8-12/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyYUWMQYAHWPWCSH-UHFFFAOYSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane?
The IUPAC name of 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane (CID 63557572) is 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane.
What is the SMILES notation for 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane?
The canonical SMILES for 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane is Cc1cc(CBr)cc(C)c1OC1CCOC1.
What is the InChIKey of 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane?
The InChIKey is YUWMQYAHWPWCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9-5-11(7-14)6-10(2)13(9)16-12-3-4-15-8-12/h5-6,12H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane?
3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane has a molecular weight of 285.18 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane is sourced from PubChem (CID 63557572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).