2,2-dibutyl-1,4-dioxane

C12H24O2 — CID 90108833

IUPAC2,2-dibutyl-1,4-dioxane
SMILESCCCCC1(CCCC)COCCO1
InChIInChI=1S/C12H24O2/c1-3-5-7-12(8-6-4-2)11-13-9-10-14-12/h3-11H2,1-2H3
InChIKeySCMKIUNFXNNKIY-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.15
Rot. Bonds6

About 2,2-dibutyl-1,4-dioxane

2,2-dibutyl-1,4-dioxane (PubChem CID 90108833) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2,2-dibutyl-1,4-dioxane.

Molecular Properties

Compound Name2,2-dibutyl-1,4-dioxane
PubChem CID90108833
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2,2-dibutyl-1,4-dioxane
SMILESCCCCC1(CCCC)COCCO1
InChIInChI=1S/C12H24O2/c1-3-5-7-12(8-6-4-2)11-13-9-10-14-12/h3-11H2,1-2H3
InChIKeySCMKIUNFXNNKIY-UHFFFAOYSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-1,4-dioxane?
The IUPAC name of 2,2-dibutyl-1,4-dioxane (CID 90108833) is 2,2-dibutyl-1,4-dioxane.
What is the SMILES notation for 2,2-dibutyl-1,4-dioxane?
The canonical SMILES for 2,2-dibutyl-1,4-dioxane is CCCCC1(CCCC)COCCO1.
What is the InChIKey of 2,2-dibutyl-1,4-dioxane?
The InChIKey is SCMKIUNFXNNKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-5-7-12(8-6-4-2)11-13-9-10-14-12/h3-11H2,1-2H3.
What are the key properties of 2,2-dibutyl-1,4-dioxane?
2,2-dibutyl-1,4-dioxane has a molecular weight of 200.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-1,4-dioxane is sourced from PubChem (CID 90108833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).