diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium

C10H20NO+ — CID 2262035

IUPACdiethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium
SMILESCC[NH+](CC)CC#CC(C)(C)O
InChIInChI=1S/C10H19NO/c1-5-11(6-2)9-7-8-10(3,4)12/h12H,5-6,9H2,1-4H3/p+1
InChIKeyUITKNHVNSHJCJY-UHFFFAOYSA-O
MW170.28 g/mol
LogP-0.31
Rot. Bonds3

About diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium

diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium (PubChem CID 2262035) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium.

Molecular Properties

Compound Namediethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium
PubChem CID2262035
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Namediethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium
SMILESCC[NH+](CC)CC#CC(C)(C)O
InChIInChI=1S/C10H19NO/c1-5-11(6-2)9-7-8-10(3,4)12/h12H,5-6,9H2,1-4H3/p+1
InChIKeyUITKNHVNSHJCJY-UHFFFAOYSA-O
XLogP-0.31
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium 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 diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium?
The IUPAC name of diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium (CID 2262035) is diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium.
What is the SMILES notation for diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium?
The canonical SMILES for diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium is CC[NH+](CC)CC#CC(C)(C)O.
What is the InChIKey of diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium?
The InChIKey is UITKNHVNSHJCJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO/c1-5-11(6-2)9-7-8-10(3,4)12/h12H,5-6,9H2,1-4H3/p+1.
What are the key properties of diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium?
diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium has a molecular weight of 170.28 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(4-hydroxy-4-methylpent-2-ynyl)azanium is sourced from PubChem (CID 2262035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).