5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane

C14H20O2 — CID 132523820

IUPAC5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane
SMILESC#CCCC1(CCC#C)COC(C)(C)OC1
InChIInChI=1S/C14H20O2/c1-5-7-9-14(10-8-6-2)11-15-13(3,4)16-12-14/h1-2H,7-12H2,3-4H3
InChIKeyLQXYFGWUOOIGAN-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.58
Rot. Bonds4

About 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane

5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane (PubChem CID 132523820) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane
PubChem CID132523820
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane
SMILESC#CCCC1(CCC#C)COC(C)(C)OC1
InChIInChI=1S/C14H20O2/c1-5-7-9-14(10-8-6-2)11-15-13(3,4)16-12-14/h1-2H,7-12H2,3-4H3
InChIKeyLQXYFGWUOOIGAN-UHFFFAOYSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane (CID 132523820) is 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane is C#CCCC1(CCC#C)COC(C)(C)OC1.
What is the InChIKey of 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane?
The InChIKey is LQXYFGWUOOIGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-7-9-14(10-8-6-2)11-15-13(3,4)16-12-14/h1-2H,7-12H2,3-4H3.
What are the key properties of 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane?
5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane has a molecular weight of 220.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 132523820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).