2,2,6-trimethyloct-4-yn-3-one

C11H18O — CID 13202844

IUPAC2,2,6-trimethyloct-4-yn-3-one
SMILESCCC(C)C#CC(=O)C(C)(C)C
InChIInChI=1S/C11H18O/c1-6-9(2)7-8-10(12)11(3,4)5/h9H,6H2,1-5H3
InChIKeyVCONGNLJRUHBEM-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds1

About 2,2,6-trimethyloct-4-yn-3-one

2,2,6-trimethyloct-4-yn-3-one (PubChem CID 13202844) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2,2,6-trimethyloct-4-yn-3-one.

Molecular Properties

Compound Name2,2,6-trimethyloct-4-yn-3-one
PubChem CID13202844
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2,2,6-trimethyloct-4-yn-3-one
SMILESCCC(C)C#CC(=O)C(C)(C)C
InChIInChI=1S/C11H18O/c1-6-9(2)7-8-10(12)11(3,4)5/h9H,6H2,1-5H3
InChIKeyVCONGNLJRUHBEM-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyloct-4-yn-3-one?
The IUPAC name of 2,2,6-trimethyloct-4-yn-3-one (CID 13202844) is 2,2,6-trimethyloct-4-yn-3-one.
What is the SMILES notation for 2,2,6-trimethyloct-4-yn-3-one?
The canonical SMILES for 2,2,6-trimethyloct-4-yn-3-one is CCC(C)C#CC(=O)C(C)(C)C.
What is the InChIKey of 2,2,6-trimethyloct-4-yn-3-one?
The InChIKey is VCONGNLJRUHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-9(2)7-8-10(12)11(3,4)5/h9H,6H2,1-5H3.
What are the key properties of 2,2,6-trimethyloct-4-yn-3-one?
2,2,6-trimethyloct-4-yn-3-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyloct-4-yn-3-one is sourced from PubChem (CID 13202844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).