2,2,4,5,6-pentamethyl-1,3-dioxane

C9H18O2 — CID 122415421

IUPAC2,2,4,5,6-pentamethyl-1,3-dioxane
SMILESCC1OC(C)(C)OC(C)C1C
InChIInChI=1S/C9H18O2/c1-6-7(2)10-9(4,5)11-8(6)3/h6-8H,1-5H3
InChIKeyGMJCFRLGBJGLMS-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.18
Rot. Bonds

About 2,2,4,5,6-pentamethyl-1,3-dioxane

2,2,4,5,6-pentamethyl-1,3-dioxane (PubChem CID 122415421) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2,2,4,5,6-pentamethyl-1,3-dioxane.

Molecular Properties

Compound Name2,2,4,5,6-pentamethyl-1,3-dioxane
PubChem CID122415421
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2,2,4,5,6-pentamethyl-1,3-dioxane
SMILESCC1OC(C)(C)OC(C)C1C
InChIInChI=1S/C9H18O2/c1-6-7(2)10-9(4,5)11-8(6)3/h6-8H,1-5H3
InChIKeyGMJCFRLGBJGLMS-UHFFFAOYSA-N
XLogP2.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,5,6-pentamethyl-1,3-dioxane?
The IUPAC name of 2,2,4,5,6-pentamethyl-1,3-dioxane (CID 122415421) is 2,2,4,5,6-pentamethyl-1,3-dioxane.
What is the SMILES notation for 2,2,4,5,6-pentamethyl-1,3-dioxane?
The canonical SMILES for 2,2,4,5,6-pentamethyl-1,3-dioxane is CC1OC(C)(C)OC(C)C1C.
What is the InChIKey of 2,2,4,5,6-pentamethyl-1,3-dioxane?
The InChIKey is GMJCFRLGBJGLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6-7(2)10-9(4,5)11-8(6)3/h6-8H,1-5H3.
What are the key properties of 2,2,4,5,6-pentamethyl-1,3-dioxane?
2,2,4,5,6-pentamethyl-1,3-dioxane has a molecular weight of 158.24 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5,6-pentamethyl-1,3-dioxane is sourced from PubChem (CID 122415421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).