trimethyl(3-oxopent-4-en-2-yl)azanium

C8H16NO+ — CID 18920729

IUPACtrimethyl(3-oxopent-4-en-2-yl)azanium
SMILESC=CC(=O)C(C)[N+](C)(C)C
InChIInChI=1S/C8H16NO/c1-6-8(10)7(2)9(3,4)5/h6-7H,1H2,2-5H3/q+1
InChIKeyIJBWGZJNKFYQLV-UHFFFAOYSA-N
MW142.22 g/mol
LogP0.84
Rot. Bonds3

About trimethyl(3-oxopent-4-en-2-yl)azanium

trimethyl(3-oxopent-4-en-2-yl)azanium (PubChem CID 18920729) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is trimethyl(3-oxopent-4-en-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl(3-oxopent-4-en-2-yl)azanium
PubChem CID18920729
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Nametrimethyl(3-oxopent-4-en-2-yl)azanium
SMILESC=CC(=O)C(C)[N+](C)(C)C
InChIInChI=1S/C8H16NO/c1-6-8(10)7(2)9(3,4)5/h6-7H,1H2,2-5H3/q+1
InChIKeyIJBWGZJNKFYQLV-UHFFFAOYSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl(3-oxopent-4-en-2-yl)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 trimethyl(3-oxopent-4-en-2-yl)azanium?
The IUPAC name of trimethyl(3-oxopent-4-en-2-yl)azanium (CID 18920729) is trimethyl(3-oxopent-4-en-2-yl)azanium.
What is the SMILES notation for trimethyl(3-oxopent-4-en-2-yl)azanium?
The canonical SMILES for trimethyl(3-oxopent-4-en-2-yl)azanium is C=CC(=O)C(C)[N+](C)(C)C.
What is the InChIKey of trimethyl(3-oxopent-4-en-2-yl)azanium?
The InChIKey is IJBWGZJNKFYQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO/c1-6-8(10)7(2)9(3,4)5/h6-7H,1H2,2-5H3/q+1.
What are the key properties of trimethyl(3-oxopent-4-en-2-yl)azanium?
trimethyl(3-oxopent-4-en-2-yl)azanium has a molecular weight of 142.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-oxopent-4-en-2-yl)azanium is sourced from PubChem (CID 18920729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).