trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium

C9H18NO2+ — CID 87439670

IUPACtrimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
SMILESCC/C=C(\C)C(=O)O[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-6-7-8(2)9(11)12-10(3,4)5/h7H,6H2,1-5H3/q+1/b8-7+
InChIKeyBIFVOMOTEVHSHS-BQYQJAHWSA-N
MW172.25 g/mol
LogP1.51
Rot. Bonds3

About trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium

trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium (PubChem CID 87439670) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium.

Molecular Properties

Compound Nametrimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
PubChem CID87439670
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Nametrimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
SMILESCC/C=C(\C)C(=O)O[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-6-7-8(2)9(11)12-10(3,4)5/h7H,6H2,1-5H3/q+1/b8-7+
InChIKeyBIFVOMOTEVHSHS-BQYQJAHWSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium 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-[(E)-2-methylpent-2-enoyl]oxyazanium?
The IUPAC name of trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium (CID 87439670) is trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium.
What is the SMILES notation for trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium?
The canonical SMILES for trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium is CC/C=C(\C)C(=O)O[N+](C)(C)C.
What is the InChIKey of trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium?
The InChIKey is BIFVOMOTEVHSHS-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H18NO2/c1-6-7-8(2)9(11)12-10(3,4)5/h7H,6H2,1-5H3/q+1/b8-7+.
What are the key properties of trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium?
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium has a molecular weight of 172.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium is sourced from PubChem (CID 87439670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).