5-(dimethylamino)-5-ethylhept-1-yn-4-one

C11H19NO — CID 79062324

IUPAC5-(dimethylamino)-5-ethylhept-1-yn-4-one
SMILESC#CCC(=O)C(CC)(CC)N(C)C
InChIInChI=1S/C11H19NO/c1-6-9-10(13)11(7-2,8-3)12(4)5/h1H,7-9H2,2-5H3
InChIKeyJNKNYGNPCBEXMW-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.70
Rot. Bonds5

About 5-(dimethylamino)-5-ethylhept-1-yn-4-one

5-(dimethylamino)-5-ethylhept-1-yn-4-one (PubChem CID 79062324) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 5-(dimethylamino)-5-ethylhept-1-yn-4-one.

Molecular Properties

Compound Name5-(dimethylamino)-5-ethylhept-1-yn-4-one
PubChem CID79062324
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name5-(dimethylamino)-5-ethylhept-1-yn-4-one
SMILESC#CCC(=O)C(CC)(CC)N(C)C
InChIInChI=1S/C11H19NO/c1-6-9-10(13)11(7-2,8-3)12(4)5/h1H,7-9H2,2-5H3
InChIKeyJNKNYGNPCBEXMW-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(dimethylamino)-5-ethylhept-1-yn-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-5-ethylhept-1-yn-4-one?
The IUPAC name of 5-(dimethylamino)-5-ethylhept-1-yn-4-one (CID 79062324) is 5-(dimethylamino)-5-ethylhept-1-yn-4-one.
What is the SMILES notation for 5-(dimethylamino)-5-ethylhept-1-yn-4-one?
The canonical SMILES for 5-(dimethylamino)-5-ethylhept-1-yn-4-one is C#CCC(=O)C(CC)(CC)N(C)C.
What is the InChIKey of 5-(dimethylamino)-5-ethylhept-1-yn-4-one?
The InChIKey is JNKNYGNPCBEXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-9-10(13)11(7-2,8-3)12(4)5/h1H,7-9H2,2-5H3.
What are the key properties of 5-(dimethylamino)-5-ethylhept-1-yn-4-one?
5-(dimethylamino)-5-ethylhept-1-yn-4-one has a molecular weight of 181.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-5-ethylhept-1-yn-4-one is sourced from PubChem (CID 79062324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).