4,4-dimethyl-1,3-dioxane

C6H12O2 — CID 13008

IUPAC4,4-dimethyl-1,3-dioxane
SMILESCC1(C)CCOCO1
InChIInChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3
InChIKeyGDKSTFXHMBGCPG-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.16
Rot. Bonds

About 4,4-dimethyl-1,3-dioxane

4,4-dimethyl-1,3-dioxane (PubChem CID 13008) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 4,4-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name4,4-dimethyl-1,3-dioxane
PubChem CID13008
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name4,4-dimethyl-1,3-dioxane
SMILESCC1(C)CCOCO1
InChIInChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3
InChIKeyGDKSTFXHMBGCPG-UHFFFAOYSA-N
XLogP1.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-1,3-dioxane
CID 14269
1,3-Dioxane, 4,4-dimethyl-2-(2-methylpropyl)-
CID 12241254
4,4,6-Trimethyl-1,3-dioxane
CID 136898
4,5-Dimethyl-1,3-dioxane
CID 136888
5-(Propan-2-yl)-1,3-dioxane
CID 12697737
cis-4,5-Dimethyl-1,3-dioxane
CID 59584696
2,4,4-Trimethyl-1,3-dioxane
CID 12328774
4,4,5-Trimethyl-1,3-dioxane
CID 12378457
2,2,4,4-Tetramethyl-1,3-dioxane
CID 12758137
4,4,5,5-Tetramethyl-1,3-dioxane
CID 15420689
(4S)-4-methyl-1,3-dioxane
CID 6950135
(R)-4-Methyl-[1,3]dioxane
CID 7157197

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,3-dioxane?
The IUPAC name of 4,4-dimethyl-1,3-dioxane (CID 13008) is 4,4-dimethyl-1,3-dioxane.
What is the SMILES notation for 4,4-dimethyl-1,3-dioxane?
The canonical SMILES for 4,4-dimethyl-1,3-dioxane is CC1(C)CCOCO1.
What is the InChIKey of 4,4-dimethyl-1,3-dioxane?
The InChIKey is GDKSTFXHMBGCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,3-dioxane?
4,4-dimethyl-1,3-dioxane has a molecular weight of 116.16 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,3-dioxane is sourced from PubChem (CID 13008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).