3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane

C17H25BrO — CID 65159334

IUPAC3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane
SMILESCc1ccc(CC(Br)C2C(C)OC(C)C2C)cc1C
InChIInChI=1S/C17H25BrO/c1-10-6-7-15(8-11(10)2)9-16(18)17-12(3)13(4)19-14(17)5/h6-8,12-14,16-17H,9H2,1-5H3
InChIKeyWYKVFQJPJQJSJN-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.67
Rot. Bonds3

About 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane

3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane (PubChem CID 65159334) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane
PubChem CID65159334
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane
SMILESCc1ccc(CC(Br)C2C(C)OC(C)C2C)cc1C
InChIInChI=1S/C17H25BrO/c1-10-6-7-15(8-11(10)2)9-16(18)17-12(3)13(4)19-14(17)5/h6-8,12-14,16-17H,9H2,1-5H3
InChIKeyWYKVFQJPJQJSJN-UHFFFAOYSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-bromo-2-(2-methylcyclopropyl)ethyl]-1,2-dimethylbenzene
CID 63543771
4-(2-bromo-2-cyclobutylethyl)-1,2-dimethylbenzene
CID 63543949
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
2-(4-methylphenyl)-1-(2,4,5-trimethyloxolan-3-yl)ethanamine
CID 65155888
2-(4-bromophenyl)-1-(2,4,5-trimethyloxolan-3-yl)ethanamine
CID 65155737
2-naphthalen-2-yl-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 65159178
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
CID 64903969
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran
CID 106689774
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane (CID 65159334) is 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane is Cc1ccc(CC(Br)C2C(C)OC(C)C2C)cc1C.
What is the InChIKey of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane?
The InChIKey is WYKVFQJPJQJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-10-6-7-15(8-11(10)2)9-16(18)17-12(3)13(4)19-14(17)5/h6-8,12-14,16-17H,9H2,1-5H3.
What are the key properties of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane?
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane has a molecular weight of 325.29 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65159334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).