2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane

C15H21BrO3 — CID 115402495

IUPAC2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
SMILESCC(C)c1cc(Br)ccc1OCCC1OCCCO1
InChIInChI=1S/C15H21BrO3/c1-11(2)13-10-12(16)4-5-14(13)17-9-6-15-18-7-3-8-19-15/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyZVIBQFWGPQDPIS-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.10
Rot. Bonds5

About 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane

2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane (PubChem CID 115402495) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
PubChem CID115402495
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
SMILESCC(C)c1cc(Br)ccc1OCCC1OCCCO1
InChIInChI=1S/C15H21BrO3/c1-11(2)13-10-12(16)4-5-14(13)17-9-6-15-18-7-3-8-19-15/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyZVIBQFWGPQDPIS-UHFFFAOYSA-N
XLogP4.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-bromo-2-fluorophenoxy)ethyl]-1,3-dioxane
CID 91636277
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7394850
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1-methylpiperidine
CID 107912332
2-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 66474354
2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane
CID 66474760
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
3-(4-bromo-2-propan-2-ylphenoxy)-N,N-dimethylpropanamide
CID 115402117
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane (CID 115402495) is 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane is CC(C)c1cc(Br)ccc1OCCC1OCCCO1.
What is the InChIKey of 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane?
The InChIKey is ZVIBQFWGPQDPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-11(2)13-10-12(16)4-5-14(13)17-9-6-15-18-7-3-8-19-15/h4-5,10-11,15H,3,6-9H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane?
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane has a molecular weight of 329.23 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane is sourced from PubChem (CID 115402495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).