3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane

C15H21BrO — CID 65158260

IUPAC3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane
SMILESCc1ccc(C(Br)C2C(C)OC(C)C2C)cc1
InChIInChI=1S/C15H21BrO/c1-9-5-7-13(8-6-9)15(16)14-10(2)11(3)17-12(14)4/h5-8,10-12,14-15H,1-4H3
InChIKeyOJXSHKXFOMRLEL-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.49
Rot. Bonds2

About 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane

3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane (PubChem CID 65158260) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane
PubChem CID65158260
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane
SMILESCc1ccc(C(Br)C2C(C)OC(C)C2C)cc1
InChIInChI=1S/C15H21BrO/c1-9-5-7-13(8-6-9)15(16)14-10(2)11(3)17-12(14)4/h5-8,10-12,14-15H,1-4H3
InChIKeyOJXSHKXFOMRLEL-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.49
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 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane (CID 65158260) is 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane is Cc1ccc(C(Br)C2C(C)OC(C)C2C)cc1.
What is the InChIKey of 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane?
The InChIKey is OJXSHKXFOMRLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-9-5-7-13(8-6-9)15(16)14-10(2)11(3)17-12(14)4/h5-8,10-12,14-15H,1-4H3.
What are the key properties of 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane?
3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane has a molecular weight of 297.24 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65158260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).