1,4-dioxane;propan-2-ol;hydrate

C7H18O4 — CID 70303390

IUPAC1,4-dioxane;propan-2-ol;hydrate
SMILESC1COCCO1.CC(C)O.O
InChIInChI=1S/C4H8O2.C3H8O.H2O/c1-2-6-4-3-5-1;1-3(2)4;/h1-4H2;3-4H,1-2H3;1H2
InChIKeyREFDZMUJFDIODE-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.40
Rot. Bonds

About 1,4-dioxane;propan-2-ol;hydrate

1,4-dioxane;propan-2-ol;hydrate (PubChem CID 70303390) has the molecular formula C7H18O4 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1,4-dioxane;propan-2-ol;hydrate.

Molecular Properties

Compound Name1,4-dioxane;propan-2-ol;hydrate
PubChem CID70303390
Molecular FormulaC7H18O4
Molecular Weight166.22 g/mol
Exact Mass166.12
IUPAC Name1,4-dioxane;propan-2-ol;hydrate
SMILESC1COCCO1.CC(C)O.O
InChIInChI=1S/C4H8O2.C3H8O.H2O/c1-2-6-4-3-5-1;1-3(2)4;/h1-4H2;3-4H,1-2H3;1H2
InChIKeyREFDZMUJFDIODE-UHFFFAOYSA-N
XLogP-0.40
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;propan-2-ol;hydrate?
The IUPAC name of 1,4-dioxane;propan-2-ol;hydrate (CID 70303390) is 1,4-dioxane;propan-2-ol;hydrate.
What is the SMILES notation for 1,4-dioxane;propan-2-ol;hydrate?
The canonical SMILES for 1,4-dioxane;propan-2-ol;hydrate is C1COCCO1.CC(C)O.O.
What is the InChIKey of 1,4-dioxane;propan-2-ol;hydrate?
The InChIKey is REFDZMUJFDIODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H8O.H2O/c1-2-6-4-3-5-1;1-3(2)4;/h1-4H2;3-4H,1-2H3;1H2.
What are the key properties of 1,4-dioxane;propan-2-ol;hydrate?
1,4-dioxane;propan-2-ol;hydrate has a molecular weight of 166.22 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;propan-2-ol;hydrate is sourced from PubChem (CID 70303390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).