3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane

C16H23BrO — CID 79763525

IUPAC3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane
SMILESCC1OCCC1C(Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23BrO/c1-11-14(9-10-18-11)15(17)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyGWWLXYNWHPDFMO-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.85
Rot. Bonds2

About 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane

3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane (PubChem CID 79763525) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane
PubChem CID79763525
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane
SMILESCC1OCCC1C(Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23BrO/c1-11-14(9-10-18-11)15(17)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyGWWLXYNWHPDFMO-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.85
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-tert-butylphenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane (CID 79763525) is 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane is CC1OCCC1C(Br)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane?
The InChIKey is GWWLXYNWHPDFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-11-14(9-10-18-11)15(17)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14-15H,9-10H2,1-4H3.
What are the key properties of 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane?
3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane has a molecular weight of 311.26 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 79763525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).