trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium

C9H18NO2+ — CID 87881040

IUPACtrimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium
SMILESCC(C=C=O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-9(5-7-11)12-8-6-10(2,3)4/h5,9H,6,8H2,1-4H3/q+1
InChIKeyQSFWICGUSGURKO-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.49
Rot. Bonds5

About trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium

trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium (PubChem CID 87881040) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium
PubChem CID87881040
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Nametrimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium
SMILESCC(C=C=O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-9(5-7-11)12-8-6-10(2,3)4/h5,9H,6,8H2,1-4H3/q+1
InChIKeyQSFWICGUSGURKO-UHFFFAOYSA-N
XLogP0.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium (CID 87881040) is trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium is CC(C=C=O)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium?
The InChIKey is QSFWICGUSGURKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2/c1-9(5-7-11)12-8-6-10(2,3)4/h5,9H,6,8H2,1-4H3/q+1.
What are the key properties of trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium?
trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium has a molecular weight of 172.25 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium is sourced from PubChem (CID 87881040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).