(2,3,5,6-13C4)1,4-dioxane

C4H8O2 — CID 71309681

IUPAC(2,3,5,6-13C4)1,4-dioxane
SMILES[13CH2]1[13CH2]O[13CH2][13CH2]O1
InChIInChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1+1,2+1,3+1,4+1
InChIKeyRYHBNJHYFVUHQT-JCDJMFQYSA-N
MW92.08 g/mol
LogP0.03
Rot. Bonds

About (2,3,5,6-13C4)1,4-dioxane

(2,3,5,6-13C4)1,4-dioxane (PubChem CID 71309681) has the molecular formula C4H8O2 and a molecular weight of 92.08 g/mol. Its IUPAC name is (2,3,5,6-13C4)1,4-dioxane.

Molecular Properties

Compound Name(2,3,5,6-13C4)1,4-dioxane
PubChem CID71309681
Molecular FormulaC4H8O2
Molecular Weight92.08 g/mol
Exact Mass92.07
IUPAC Name(2,3,5,6-13C4)1,4-dioxane
SMILES[13CH2]1[13CH2]O[13CH2][13CH2]O1
InChIInChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1+1,2+1,3+1,4+1
InChIKeyRYHBNJHYFVUHQT-JCDJMFQYSA-N
XLogP0.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.08
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-13C4)1,4-dioxane?
The IUPAC name of (2,3,5,6-13C4)1,4-dioxane (CID 71309681) is (2,3,5,6-13C4)1,4-dioxane.
What is the SMILES notation for (2,3,5,6-13C4)1,4-dioxane?
The canonical SMILES for (2,3,5,6-13C4)1,4-dioxane is [13CH2]1[13CH2]O[13CH2][13CH2]O1.
What is the InChIKey of (2,3,5,6-13C4)1,4-dioxane?
The InChIKey is RYHBNJHYFVUHQT-JCDJMFQYSA-N. The full InChI is InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1+1,2+1,3+1,4+1.
What are the key properties of (2,3,5,6-13C4)1,4-dioxane?
(2,3,5,6-13C4)1,4-dioxane has a molecular weight of 92.08 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-13C4)1,4-dioxane is sourced from PubChem (CID 71309681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).