2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane

C17H30O2 — CID 101010352

IUPAC2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane
SMILESC#CC(C)(CCC1(C)OCC(C)(C)CO1)C(C)(C)C
InChIInChI=1S/C17H30O2/c1-9-16(7,14(2,3)4)10-11-17(8)18-12-15(5,6)13-19-17/h1H,10-13H2,2-8H3
InChIKeyUTMAXCILKZHJSD-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.24
Rot. Bonds3

About 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane

2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane (PubChem CID 101010352) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane
PubChem CID101010352
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane
SMILESC#CC(C)(CCC1(C)OCC(C)(C)CO1)C(C)(C)C
InChIInChI=1S/C17H30O2/c1-9-16(7,14(2,3)4)10-11-17(8)18-12-15(5,6)13-19-17/h1H,10-13H2,2-8H3
InChIKeyUTMAXCILKZHJSD-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.24
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-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane?
The IUPAC name of 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane (CID 101010352) is 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane?
The canonical SMILES for 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane is C#CC(C)(CCC1(C)OCC(C)(C)CO1)C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane?
The InChIKey is UTMAXCILKZHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-9-16(7,14(2,3)4)10-11-17(8)18-12-15(5,6)13-19-17/h1H,10-13H2,2-8H3.
What are the key properties of 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane?
2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane has a molecular weight of 266.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 101010352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).