2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane

C12H24O2 — CID 129172366

IUPAC2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane
SMILESCCC(C)CC1(C)OCC(C)(C)CO1
InChIInChI=1S/C12H24O2/c1-6-10(2)7-12(5)13-8-11(3,4)9-14-12/h10H,6-9H2,1-5H3
InChIKeyIEFQDZJKHGOFGN-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.21
Rot. Bonds3

About 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane

2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane (PubChem CID 129172366) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane
PubChem CID129172366
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane
SMILESCCC(C)CC1(C)OCC(C)(C)CO1
InChIInChI=1S/C12H24O2/c1-6-10(2)7-12(5)13-8-11(3,4)9-14-12/h10H,6-9H2,1-5H3
InChIKeyIEFQDZJKHGOFGN-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane (CID 129172366) is 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane is CCC(C)CC1(C)OCC(C)(C)CO1.
What is the InChIKey of 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane?
The InChIKey is IEFQDZJKHGOFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-10(2)7-12(5)13-8-11(3,4)9-14-12/h10H,6-9H2,1-5H3.
What are the key properties of 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane?
2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane has a molecular weight of 200.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-(2-methylbutyl)-1,3-dioxane is sourced from PubChem (CID 129172366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).