4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane

C15H21BrO3 — CID 121483527

IUPAC4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCc1cc(OCCC2COC(C)(C)O2)cc(C)c1Br
InChIInChI=1S/C15H21BrO3/c1-10-7-13(8-11(2)14(10)16)17-6-5-12-9-18-15(3,4)19-12/h7-8,12H,5-6,9H2,1-4H3
InChIKeyWJVANJNRBLRHLI-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.99
Rot. Bonds4

About 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane

4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 121483527) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID121483527
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCc1cc(OCCC2COC(C)(C)O2)cc(C)c1Br
InChIInChI=1S/C15H21BrO3/c1-10-7-13(8-11(2)14(10)16)17-6-5-12-9-18-15(3,4)19-12/h7-8,12H,5-6,9H2,1-4H3
InChIKeyWJVANJNRBLRHLI-UHFFFAOYSA-N
XLogP3.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane (CID 121483527) is 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane is Cc1cc(OCCC2COC(C)(C)O2)cc(C)c1Br.
What is the InChIKey of 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is WJVANJNRBLRHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-10-7-13(8-11(2)14(10)16)17-6-5-12-9-18-15(3,4)19-12/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 329.23 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 121483527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).