1,4-dioxane;7-oxabicyclo[4.1.0]heptane

C10H18O3 — CID 174406152

IUPAC1,4-dioxane;7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2OC2C1.C1COCCO1
InChIInChI=1S/C6H10O.C4H8O2/c1-2-4-6-5(3-1)7-6;1-2-6-4-3-5-1/h5-6H,1-4H2;1-4H2
InChIKeyBNRHJZDKMXQVLW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.36
Rot. Bonds

About 1,4-dioxane;7-oxabicyclo[4.1.0]heptane

1,4-dioxane;7-oxabicyclo[4.1.0]heptane (PubChem CID 174406152) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1,4-dioxane;7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1,4-dioxane;7-oxabicyclo[4.1.0]heptane
PubChem CID174406152
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1,4-dioxane;7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2OC2C1.C1COCCO1
InChIInChI=1S/C6H10O.C4H8O2/c1-2-4-6-5(3-1)7-6;1-2-6-4-3-5-1/h5-6H,1-4H2;1-4H2
InChIKeyBNRHJZDKMXQVLW-UHFFFAOYSA-N
XLogP1.36
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1,4-dioxane;7-oxabicyclo[4.1.0]heptane (CID 174406152) is 1,4-dioxane;7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1,4-dioxane;7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1,4-dioxane;7-oxabicyclo[4.1.0]heptane is C1CCC2OC2C1.C1COCCO1.
What is the InChIKey of 1,4-dioxane;7-oxabicyclo[4.1.0]heptane?
The InChIKey is BNRHJZDKMXQVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C4H8O2/c1-2-4-6-5(3-1)7-6;1-2-6-4-3-5-1/h5-6H,1-4H2;1-4H2.
What are the key properties of 1,4-dioxane;7-oxabicyclo[4.1.0]heptane?
1,4-dioxane;7-oxabicyclo[4.1.0]heptane has a molecular weight of 186.25 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 174406152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).