5-amino-5-methyloct-1-yn-4-one

C9H15NO — CID 116556895

IUPAC5-amino-5-methyloct-1-yn-4-one
SMILESC#CCC(=O)C(C)(N)CCC
InChIInChI=1S/C9H15NO/c1-4-6-8(11)9(3,10)7-5-2/h1H,5-7,10H2,2-3H3
InChIKeyKSITZKAISYLKFL-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.10
Rot. Bonds4

About 5-amino-5-methyloct-1-yn-4-one

5-amino-5-methyloct-1-yn-4-one (PubChem CID 116556895) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 5-amino-5-methyloct-1-yn-4-one.

Molecular Properties

Compound Name5-amino-5-methyloct-1-yn-4-one
PubChem CID116556895
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name5-amino-5-methyloct-1-yn-4-one
SMILESC#CCC(=O)C(C)(N)CCC
InChIInChI=1S/C9H15NO/c1-4-6-8(11)9(3,10)7-5-2/h1H,5-7,10H2,2-3H3
InChIKeyKSITZKAISYLKFL-UHFFFAOYSA-N
XLogP1.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-amino-5-methyloct-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-amino-5-methyloct-1-yn-4-one?
The IUPAC name of 5-amino-5-methyloct-1-yn-4-one (CID 116556895) is 5-amino-5-methyloct-1-yn-4-one.
What is the SMILES notation for 5-amino-5-methyloct-1-yn-4-one?
The canonical SMILES for 5-amino-5-methyloct-1-yn-4-one is C#CCC(=O)C(C)(N)CCC.
What is the InChIKey of 5-amino-5-methyloct-1-yn-4-one?
The InChIKey is KSITZKAISYLKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-6-8(11)9(3,10)7-5-2/h1H,5-7,10H2,2-3H3.
What are the key properties of 5-amino-5-methyloct-1-yn-4-one?
5-amino-5-methyloct-1-yn-4-one has a molecular weight of 153.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-methyloct-1-yn-4-one is sourced from PubChem (CID 116556895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).