4,6-bis(2,2-dimethylpropyl)-1,3-dioxane

C14H28O2 — CID 546530

IUPAC4,6-bis(2,2-dimethylpropyl)-1,3-dioxane
SMILESCC(C)(C)CC1CC(CC(C)(C)C)OCO1
InChIInChI=1S/C14H28O2/c1-13(2,3)8-11-7-12(16-10-15-11)9-14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyJXADAECIMDGVBI-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.99
Rot. Bonds2

About 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane

4,6-bis(2,2-dimethylpropyl)-1,3-dioxane (PubChem CID 546530) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane.

Molecular Properties

Compound Name4,6-bis(2,2-dimethylpropyl)-1,3-dioxane
PubChem CID546530
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name4,6-bis(2,2-dimethylpropyl)-1,3-dioxane
SMILESCC(C)(C)CC1CC(CC(C)(C)C)OCO1
InChIInChI=1S/C14H28O2/c1-13(2,3)8-11-7-12(16-10-15-11)9-14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyJXADAECIMDGVBI-UHFFFAOYSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane?
The IUPAC name of 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane (CID 546530) is 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane.
What is the SMILES notation for 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane?
The canonical SMILES for 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane is CC(C)(C)CC1CC(CC(C)(C)C)OCO1.
What is the InChIKey of 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane?
The InChIKey is JXADAECIMDGVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-13(2,3)8-11-7-12(16-10-15-11)9-14(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane?
4,6-bis(2,2-dimethylpropyl)-1,3-dioxane has a molecular weight of 228.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2,2-dimethylpropyl)-1,3-dioxane is sourced from PubChem (CID 546530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).