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

C9H18ClNO2 — CID 87881039

IUPACtrimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride
SMILESCC(C=C=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO2.ClH/c1-9(5-7-11)12-8-6-10(2,3)4;/h5,9H,6,8H2,1-4H3;1H/q+1;/p-1
InChIKeyDBAZMUIFNJIJIF-UHFFFAOYSA-M
MW207.70 g/mol
LogP-2.51
Rot. Bonds5

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

trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride (PubChem CID 87881039) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride
PubChem CID87881039
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nametrimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride
SMILESCC(C=C=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO2.ClH/c1-9(5-7-11)12-8-6-10(2,3)4;/h5,9H,6,8H2,1-4H3;1H/q+1;/p-1
InChIKeyDBAZMUIFNJIJIF-UHFFFAOYSA-M
XLogP-2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 5-2.51
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 chloride?
The IUPAC name of trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride (CID 87881039) is trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride is CC(C=C=O)OCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride?
The InChIKey is DBAZMUIFNJIJIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.ClH/c1-9(5-7-11)12-8-6-10(2,3)4;/h5,9H,6,8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride?
trimethyl-[2-(4-oxobut-3-en-2-yloxy)ethyl]azanium chloride has a molecular weight of 207.70 g/mol, XLogP of -2.51, 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 chloride is sourced from PubChem (CID 87881039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).