4-(ethylamino)hex-5-yn-3-one

C8H13NO — CID 91326649

IUPAC4-(ethylamino)hex-5-yn-3-one
SMILESC#CC(NCC)C(=O)CC
InChIInChI=1S/C8H13NO/c1-4-7(9-6-3)8(10)5-2/h1,7,9H,5-6H2,2-3H3
InChIKeyPIRPMNLUFYOXEL-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.58
Rot. Bonds4

About 4-(ethylamino)hex-5-yn-3-one

4-(ethylamino)hex-5-yn-3-one (PubChem CID 91326649) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-(ethylamino)hex-5-yn-3-one.

Molecular Properties

Compound Name4-(ethylamino)hex-5-yn-3-one
PubChem CID91326649
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-(ethylamino)hex-5-yn-3-one
SMILESC#CC(NCC)C(=O)CC
InChIInChI=1S/C8H13NO/c1-4-7(9-6-3)8(10)5-2/h1,7,9H,5-6H2,2-3H3
InChIKeyPIRPMNLUFYOXEL-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(ethylamino)hex-5-yn-3-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 4-(ethylamino)hex-5-yn-3-one?
The IUPAC name of 4-(ethylamino)hex-5-yn-3-one (CID 91326649) is 4-(ethylamino)hex-5-yn-3-one.
What is the SMILES notation for 4-(ethylamino)hex-5-yn-3-one?
The canonical SMILES for 4-(ethylamino)hex-5-yn-3-one is C#CC(NCC)C(=O)CC.
What is the InChIKey of 4-(ethylamino)hex-5-yn-3-one?
The InChIKey is PIRPMNLUFYOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-7(9-6-3)8(10)5-2/h1,7,9H,5-6H2,2-3H3.
What are the key properties of 4-(ethylamino)hex-5-yn-3-one?
4-(ethylamino)hex-5-yn-3-one has a molecular weight of 139.20 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)hex-5-yn-3-one is sourced from PubChem (CID 91326649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).