5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane

C17H24Br2O — CID 116525338

IUPAC5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane
SMILESCc1ccc(C(CBr)(CBr)CC2CCC(C)(C)O2)cc1
InChIInChI=1S/C17H24Br2O/c1-13-4-6-14(7-5-13)17(11-18,12-19)10-15-8-9-16(2,3)20-15/h4-7,15H,8-12H2,1-3H3
InChIKeyDBUHLUSELXAVJA-UHFFFAOYSA-N
MW404.19 g/mol
LogP5.37
Rot. Bonds5

About 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane

5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane (PubChem CID 116525338) has the molecular formula C17H24Br2O and a molecular weight of 404.19 g/mol. Its IUPAC name is 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane
PubChem CID116525338
Molecular FormulaC17H24Br2O
Molecular Weight404.19 g/mol
Exact Mass402.02
IUPAC Name5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane
SMILESCc1ccc(C(CBr)(CBr)CC2CCC(C)(C)O2)cc1
InChIInChI=1S/C17H24Br2O/c1-13-4-6-14(7-5-13)17(11-18,12-19)10-15-8-9-16(2,3)20-15/h4-7,15H,8-12H2,1-3H3
InChIKeyDBUHLUSELXAVJA-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.19
LogP ≤ 55.37
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 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane (CID 116525338) is 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane is Cc1ccc(C(CBr)(CBr)CC2CCC(C)(C)O2)cc1.
What is the InChIKey of 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane?
The InChIKey is DBUHLUSELXAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2O/c1-13-4-6-14(7-5-13)17(11-18,12-19)10-15-8-9-16(2,3)20-15/h4-7,15H,8-12H2,1-3H3.
What are the key properties of 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane?
5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane has a molecular weight of 404.19 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116525338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).