2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane

C11H20O2 — CID 69101880

IUPAC2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane
SMILESC/C=C(\C)C1(C)OCC(C)(C)CO1
InChIInChI=1S/C11H20O2/c1-6-9(2)11(5)12-7-10(3,4)8-13-11/h6H,7-8H2,1-5H3/b9-6+
InChIKeyLLYFCVDXFPSTIF-RMKNXTFCSA-N
MW184.28 g/mol
LogP2.74
Rot. Bonds1

About 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane

2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane (PubChem CID 69101880) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane
PubChem CID69101880
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane
SMILESC/C=C(\C)C1(C)OCC(C)(C)CO1
InChIInChI=1S/C11H20O2/c1-6-9(2)11(5)12-7-10(3,4)8-13-11/h6H,7-8H2,1-5H3/b9-6+
InChIKeyLLYFCVDXFPSTIF-RMKNXTFCSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane (CID 69101880) is 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane is C/C=C(\C)C1(C)OCC(C)(C)CO1.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane?
The InChIKey is LLYFCVDXFPSTIF-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-9(2)11(5)12-7-10(3,4)8-13-11/h6H,7-8H2,1-5H3/b9-6+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane?
2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane has a molecular weight of 184.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-2,5,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 69101880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).