4-Ethynyl-2,2,6,6-tetramethyloxane

C11H18O — CID 126970550

IUPAC4-ethynyl-2,2,6,6-tetramethyloxane
SMILESCC1(CC(CC(O1)(C)C)C#C)C
InChIInChI=1S/C11H18O/c1-6-9-7-10(2,3)12-11(4,5)8-9/h1,9H,7-8H2,2-5H3
InChIKeyDLZOJFNKCGHNLU-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.20
Rot. Bonds

About 4-Ethynyl-2,2,6,6-tetramethyloxane

4-Ethynyl-2,2,6,6-tetramethyloxane (PubChem CID 126970550) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 4-ethynyl-2,2,6,6-tetramethyloxane.

Molecular Properties

Compound Name4-Ethynyl-2,2,6,6-tetramethyloxane
PubChem CID126970550
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name4-ethynyl-2,2,6,6-tetramethyloxane
SMILESCC1(CC(CC(O1)(C)C)C#C)C
InChIInChI=1S/C11H18O/c1-6-9-7-10(2,3)12-11(4,5)8-9/h1,9H,7-8H2,2-5H3
InChIKeyDLZOJFNKCGHNLU-UHFFFAOYSA-N
XLogP2.20
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity200

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-Ethynyl-2,2,6,6-tetramethyloxane?
The IUPAC name of 4-Ethynyl-2,2,6,6-tetramethyloxane (CID 126970550) is 4-ethynyl-2,2,6,6-tetramethyloxane.
What is the SMILES notation for 4-Ethynyl-2,2,6,6-tetramethyloxane?
The canonical SMILES for 4-Ethynyl-2,2,6,6-tetramethyloxane is CC1(CC(CC(O1)(C)C)C#C)C.
What is the InChIKey of 4-Ethynyl-2,2,6,6-tetramethyloxane?
The InChIKey is DLZOJFNKCGHNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-9-7-10(2,3)12-11(4,5)8-9/h1,9H,7-8H2,2-5H3.
What are the key properties of 4-Ethynyl-2,2,6,6-tetramethyloxane?
4-Ethynyl-2,2,6,6-tetramethyloxane has a molecular weight of 166.26 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Ethynyl-2,2,6,6-tetramethyloxane is sourced from PubChem (CID 126970550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).