1,4-dioxane;dihydrate

C4H12O4 — CID 71400815

IUPAC1,4-dioxane;dihydrate
SMILESC1COCCO1.O.O
InChIInChI=1S/C4H8O2.2H2O/c1-2-6-4-3-5-1;;/h1-4H2;2*1H2
InChIKeyZOXACJMYFMCRJY-UHFFFAOYSA-N
MW124.14 g/mol
LogP-1.62
Rot. Bonds

About 1,4-dioxane;dihydrate

1,4-dioxane;dihydrate (PubChem CID 71400815) has the molecular formula C4H12O4 and a molecular weight of 124.14 g/mol. Its IUPAC name is 1,4-dioxane;dihydrate.

Molecular Properties

Compound Name1,4-dioxane;dihydrate
PubChem CID71400815
Molecular FormulaC4H12O4
Molecular Weight124.14 g/mol
Exact Mass124.07
IUPAC Name1,4-dioxane;dihydrate
SMILESC1COCCO1.O.O
InChIInChI=1S/C4H8O2.2H2O/c1-2-6-4-3-5-1;;/h1-4H2;2*1H2
InChIKeyZOXACJMYFMCRJY-UHFFFAOYSA-N
XLogP-1.62
TPSA81.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;dihydrate?
The IUPAC name of 1,4-dioxane;dihydrate (CID 71400815) is 1,4-dioxane;dihydrate.
What is the SMILES notation for 1,4-dioxane;dihydrate?
The canonical SMILES for 1,4-dioxane;dihydrate is C1COCCO1.O.O.
What is the InChIKey of 1,4-dioxane;dihydrate?
The InChIKey is ZOXACJMYFMCRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2H2O/c1-2-6-4-3-5-1;;/h1-4H2;2*1H2.
What are the key properties of 1,4-dioxane;dihydrate?
1,4-dioxane;dihydrate has a molecular weight of 124.14 g/mol, XLogP of -1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;dihydrate is sourced from PubChem (CID 71400815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).