2-[2-(3-Tert-butyl-phenoxy)-ethyl]-[1,3]dioxane

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)c1cccc(OCCC2OCCCO2)c1
InChIKey: FPGHHJUUOOBPTP-UHFFFAOYSA-N
Molecular formula: C16H24O3
Average molar mass: 264.36 g/mol

Names & identifiers

Preferred name: 2-[2-(3-Tert-butyl-phenoxy)-ethyl]-[1,3]dioxane
IUPAC: 2-[2-(3-tert-butylphenoxy)ethyl]-1,3-dioxane

Names & synonyms

SCHEMBL696146FPGHHJUUOOBPTP-UHFFFAOYSA-NAKOS0158190332-[2-(3-tert-butyl-phenoxy)-ethyl]-[1,3]dioxane

Database identifiers

PubChem CID: 59548552

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 253

Related reactions

8 records

New reaction record

HRID 193173As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 834757As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1158783As productuspto-grants-2010_10

HRID 1158784As reactantuspto-grants-2010_10

HRID 1879675As productuspto-grants-2012_11

HRID 1879676As reactantuspto-grants-2012_11

HRID 2092143As productuspto-grants-2013_05

HRID 2092144As reactantuspto-grants-2013_05

Compound notes

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