2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane

C14H20O2 — CID 11321977

IUPAC2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane
SMILESC#CCC(C)(C)C1(C#C)OCC(C)(C)CO1
InChIInChI=1S/C14H20O2/c1-7-9-13(5,6)14(8-2)15-10-12(3,4)11-16-14/h1-2H,9-11H2,3-6H3
InChIKeyTVJZGLSOCBMCEP-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.44
Rot. Bonds2

About 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane

2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane (PubChem CID 11321977) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane
PubChem CID11321977
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane
SMILESC#CCC(C)(C)C1(C#C)OCC(C)(C)CO1
InChIInChI=1S/C14H20O2/c1-7-9-13(5,6)14(8-2)15-10-12(3,4)11-16-14/h1-2H,9-11H2,3-6H3
InChIKeyTVJZGLSOCBMCEP-UHFFFAOYSA-N
XLogP2.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.44
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 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane?
The IUPAC name of 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane (CID 11321977) is 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane?
The canonical SMILES for 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane is C#CCC(C)(C)C1(C#C)OCC(C)(C)CO1.
What is the InChIKey of 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane?
The InChIKey is TVJZGLSOCBMCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-7-9-13(5,6)14(8-2)15-10-12(3,4)11-16-14/h1-2H,9-11H2,3-6H3.
What are the key properties of 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane?
2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane has a molecular weight of 220.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane is sourced from PubChem (CID 11321977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).