2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium

C11H22NO2+ — CID 5463603

IUPAC2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium
SMILESC/C=C(\CC)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C11H22NO2/c1-6-10(7-2)11(13)14-9-8-12(3,4)5/h6H,7-9H2,1-5H3/q+1/b10-6+
InChIKeyVXRGOWHDBNQWDD-UXBLZVDNSA-N
MW200.30 g/mol
LogP1.59
Rot. Bonds5

About 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium

2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium (PubChem CID 5463603) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium
PubChem CID5463603
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium
SMILESC/C=C(\CC)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C11H22NO2/c1-6-10(7-2)11(13)14-9-8-12(3,4)5/h6H,7-9H2,1-5H3/q+1/b10-6+
InChIKeyVXRGOWHDBNQWDD-UXBLZVDNSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium 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 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium (CID 5463603) is 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium is C/C=C(\CC)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium?
The InChIKey is VXRGOWHDBNQWDD-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H22NO2/c1-6-10(7-2)11(13)14-9-8-12(3,4)5/h6H,7-9H2,1-5H3/q+1/b10-6+.
What are the key properties of 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium?
2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium has a molecular weight of 200.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-ethylbut-2-enoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5463603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).