4-ethynyl-6,6-dimethylheptan-2-one

C11H18O — CID 13226602

IUPAC4-ethynyl-6,6-dimethylheptan-2-one
SMILESC#CC(CC(C)=O)CC(C)(C)C
InChIInChI=1S/C11H18O/c1-6-10(7-9(2)12)8-11(3,4)5/h1,10H,7-8H2,2-5H3
InChIKeyWIPFUFOXIJETOI-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds3

About 4-ethynyl-6,6-dimethylheptan-2-one

4-ethynyl-6,6-dimethylheptan-2-one (PubChem CID 13226602) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 4-ethynyl-6,6-dimethylheptan-2-one.

Molecular Properties

Compound Name4-ethynyl-6,6-dimethylheptan-2-one
PubChem CID13226602
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name4-ethynyl-6,6-dimethylheptan-2-one
SMILESC#CC(CC(C)=O)CC(C)(C)C
InChIInChI=1S/C11H18O/c1-6-10(7-9(2)12)8-11(3,4)5/h1,10H,7-8H2,2-5H3
InChIKeyWIPFUFOXIJETOI-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-6,6-dimethylheptan-2-one?
The IUPAC name of 4-ethynyl-6,6-dimethylheptan-2-one (CID 13226602) is 4-ethynyl-6,6-dimethylheptan-2-one.
What is the SMILES notation for 4-ethynyl-6,6-dimethylheptan-2-one?
The canonical SMILES for 4-ethynyl-6,6-dimethylheptan-2-one is C#CC(CC(C)=O)CC(C)(C)C.
What is the InChIKey of 4-ethynyl-6,6-dimethylheptan-2-one?
The InChIKey is WIPFUFOXIJETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-10(7-9(2)12)8-11(3,4)5/h1,10H,7-8H2,2-5H3.
What are the key properties of 4-ethynyl-6,6-dimethylheptan-2-one?
4-ethynyl-6,6-dimethylheptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-6,6-dimethylheptan-2-one is sourced from PubChem (CID 13226602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).