5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane

C15H22O2 — CID 102498492

IUPAC5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCCC1(CC#C)COC(C)(C)OC1(C)C
InChIInChI=1S/C15H22O2/c1-7-9-11-15(10-8-2)12-16-14(5,6)17-13(15,3)4/h1-2H,9-12H2,3-6H3
InChIKeyAFXHRCAKJFYZJB-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.97
Rot. Bonds3

About 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane

5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane (PubChem CID 102498492) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane
PubChem CID102498492
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCCC1(CC#C)COC(C)(C)OC1(C)C
InChIInChI=1S/C15H22O2/c1-7-9-11-15(10-8-2)12-16-14(5,6)17-13(15,3)4/h1-2H,9-12H2,3-6H3
InChIKeyAFXHRCAKJFYZJB-UHFFFAOYSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane
CID 12971462
2,2-Dimethyl-5,5-di(prop-2-yn-1-yl)-1,3-dioxane
CID 11008757
5-Ethyl-2,2-dimethyl-5-propyl-1,3-dioxane
CID 53774501
CID 59269039
CID 59269039
CID 59269171
CID 59269171
5-Butan-2-yl-2,2-diethynyl-1,3-dioxane
CID 89076543
5-Butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane
CID 89076546
5-(Methoxymethyl)-2,2-dimethyl-5-(2-methylpentan-2-yl)-1,3-dioxane
CID 89522963
2,2,4,4,5,5-Hexaethyl-1,3-dioxane
CID 90109336
2-Ethynyl-5,5-dimethyl-2-(2-methylpent-4-yn-2-yl)-1,3-dioxane
CID 11321977
2-(3-Tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane
CID 101010352
5,5-Bis(but-3-ynyl)-2,2-dimethyl-1,3-dioxane
CID 132523820

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane?
The IUPAC name of 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane (CID 102498492) is 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane.
What is the SMILES notation for 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane?
The canonical SMILES for 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane is C#CCCC1(CC#C)COC(C)(C)OC1(C)C.
What is the InChIKey of 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane?
The InChIKey is AFXHRCAKJFYZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-7-9-11-15(10-8-2)12-16-14(5,6)17-13(15,3)4/h1-2H,9-12H2,3-6H3.
What are the key properties of 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane?
5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane has a molecular weight of 234.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-2,2,4,4-tetramethyl-5-prop-2-ynyl-1,3-dioxane is sourced from PubChem (CID 102498492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).