5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane

C11H21NO — CID 172627892

IUPAC5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane
SMILESCC.CC(=O)C#CC(C)(C)N(C)C
InChIInChI=1S/C9H15NO.C2H6/c1-8(11)6-7-9(2,3)10(4)5;1-2/h1-5H3;1-2H3
InChIKeySWKRMVQAVIMYEQ-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.95
Rot. Bonds1

About 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane

5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane (PubChem CID 172627892) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane.

Molecular Properties

Compound Name5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane
PubChem CID172627892
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane
SMILESCC.CC(=O)C#CC(C)(C)N(C)C
InChIInChI=1S/C9H15NO.C2H6/c1-8(11)6-7-9(2,3)10(4)5;1-2/h1-5H3;1-2H3
InChIKeySWKRMVQAVIMYEQ-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane?
The IUPAC name of 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane (CID 172627892) is 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane.
What is the SMILES notation for 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane?
The canonical SMILES for 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane is CC.CC(=O)C#CC(C)(C)N(C)C.
What is the InChIKey of 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane?
The InChIKey is SWKRMVQAVIMYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-8(11)6-7-9(2,3)10(4)5;1-2/h1-5H3;1-2H3.
What are the key properties of 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane?
5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane has a molecular weight of 183.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane is sourced from PubChem (CID 172627892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).