2,2-dimethoxy-1,3-dioxane

C6H12O4 — CID 15588094

IUPAC2,2-dimethoxy-1,3-dioxane
SMILESCOC1(OC)OCCCO1
InChIInChI=1S/C6H12O4/c1-7-6(8-2)9-4-3-5-10-6/h3-5H2,1-2H3
InChIKeyNEOHMWOEHXDJNG-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.33
Rot. Bonds2

About 2,2-dimethoxy-1,3-dioxane

2,2-dimethoxy-1,3-dioxane (PubChem CID 15588094) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 2,2-dimethoxy-1,3-dioxane.

Molecular Properties

Compound Name2,2-dimethoxy-1,3-dioxane
PubChem CID15588094
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name2,2-dimethoxy-1,3-dioxane
SMILESCOC1(OC)OCCCO1
InChIInChI=1S/C6H12O4/c1-7-6(8-2)9-4-3-5-10-6/h3-5H2,1-2H3
InChIKeyNEOHMWOEHXDJNG-UHFFFAOYSA-N
XLogP0.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,3-dioxane?
The IUPAC name of 2,2-dimethoxy-1,3-dioxane (CID 15588094) is 2,2-dimethoxy-1,3-dioxane.
What is the SMILES notation for 2,2-dimethoxy-1,3-dioxane?
The canonical SMILES for 2,2-dimethoxy-1,3-dioxane is COC1(OC)OCCCO1.
What is the InChIKey of 2,2-dimethoxy-1,3-dioxane?
The InChIKey is NEOHMWOEHXDJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-7-6(8-2)9-4-3-5-10-6/h3-5H2,1-2H3.
What are the key properties of 2,2-dimethoxy-1,3-dioxane?
2,2-dimethoxy-1,3-dioxane has a molecular weight of 148.16 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,3-dioxane is sourced from PubChem (CID 15588094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).