1,3-dioxane

C4H8O2 — CID 10450

IUPAC1,3-dioxane
SMILESC1COCOC1
InChIInChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
InChIKeyVDFVNEFVBPFDSB-UHFFFAOYSA-N
MW88.11 g/mol
LogP0.38
Rot. Bonds

About 1,3-dioxane

1,3-dioxane (PubChem CID 10450) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is 1,3-dioxane.

Molecular Properties

Compound Name1,3-dioxane
PubChem CID10450
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name1,3-dioxane
SMILESC1COCOC1
InChIInChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
InChIKeyVDFVNEFVBPFDSB-UHFFFAOYSA-N
XLogP0.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-1,3-dioxane
CID 14269
5,5-Dimethyl-1,3-dioxane
CID 70109
2-Methoxy-1,3-dioxane
CID 342234
2-Methyl-1,3-dioxane
CID 136444
2-Ethyl-1,3-dioxane
CID 4205687
5-Methyl-1,3-dioxane
CID 12697736
(1,3-Dioxan-2-ylethyl)magnesium bromide
CID 11031353
2-Methoxy-2-methyl-1,3-dioxane
CID 12481588
2,2-Dimethoxy-1,3-dioxane
CID 15588094
2-Propyl-1,3-dioxane
CID 283981
1,3-Dioxane, 2-methoxy-5,5-dimethyl-
CID 155858
(4S)-4-methyl-1,3-dioxane
CID 6950135

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxane?
The IUPAC name of 1,3-dioxane (CID 10450) is 1,3-dioxane.
What is the SMILES notation for 1,3-dioxane?
The canonical SMILES for 1,3-dioxane is C1COCOC1.
What is the InChIKey of 1,3-dioxane?
The InChIKey is VDFVNEFVBPFDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2.
What are the key properties of 1,3-dioxane?
1,3-dioxane has a molecular weight of 88.11 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxane is sourced from PubChem (CID 10450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).