4-(4-methoxyphenyl)-5-methyl-1,3-dioxane

C12H16O3 — CID 21890

IUPAC4-(4-methoxyphenyl)-5-methyl-1,3-dioxane
SMILESCOc1ccc(C2OCOCC2C)cc1
InChIInChI=1S/C12H16O3/c1-9-7-14-8-15-12(9)10-3-5-11(13-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyZHEZIDHIKDDZLJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds2

About 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane

4-(4-methoxyphenyl)-5-methyl-1,3-dioxane (PubChem CID 21890) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-methyl-1,3-dioxane
PubChem CID21890
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(4-methoxyphenyl)-5-methyl-1,3-dioxane
SMILESCOc1ccc(C2OCOCC2C)cc1
InChIInChI=1S/C12H16O3/c1-9-7-14-8-15-12(9)10-3-5-11(13-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyZHEZIDHIKDDZLJ-UHFFFAOYSA-N
XLogP2.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane?
The IUPAC name of 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane (CID 21890) is 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane?
The canonical SMILES for 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane is COc1ccc(C2OCOCC2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane?
The InChIKey is ZHEZIDHIKDDZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9-7-14-8-15-12(9)10-3-5-11(13-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane?
4-(4-methoxyphenyl)-5-methyl-1,3-dioxane has a molecular weight of 208.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-methyl-1,3-dioxane is sourced from PubChem (CID 21890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).