(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium

C13H26NO3+ — CID 141239684

IUPAC(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
SMILESCC=CC(=O)OCC(O)C[N+](CC)(CC)CC
InChIInChI=1S/C13H26NO3/c1-5-9-13(16)17-11-12(15)10-14(6-2,7-3)8-4/h5,9,12,15H,6-8,10-11H2,1-4H3/q+1
InChIKeyUZTPPAUCODYYDU-UHFFFAOYSA-N
MW244.35 g/mol
LogP1.34
Rot. Bonds8

About (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium

(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium (PubChem CID 141239684) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium.

Molecular Properties

Compound Name(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
PubChem CID141239684
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Name(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
SMILESCC=CC(=O)OCC(O)C[N+](CC)(CC)CC
InChIInChI=1S/C13H26NO3/c1-5-9-13(16)17-11-12(15)10-14(6-2,7-3)8-4/h5,9,12,15H,6-8,10-11H2,1-4H3/q+1
InChIKeyUZTPPAUCODYYDU-UHFFFAOYSA-N
XLogP1.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
CID 141251217
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469584
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
[3-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)propoxy]-2-hydroxypropyl] but-2-enoate
CID 57016546
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate
CID 174870803
(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium
CID 170124321

Frequently Asked Questions

What is the IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium?
The IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium (CID 141239684) is (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium.
What is the SMILES notation for (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium?
The canonical SMILES for (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium is CC=CC(=O)OCC(O)C[N+](CC)(CC)CC.
What is the InChIKey of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium?
The InChIKey is UZTPPAUCODYYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO3/c1-5-9-13(16)17-11-12(15)10-14(6-2,7-3)8-4/h5,9,12,15H,6-8,10-11H2,1-4H3/q+1.
What are the key properties of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium?
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium has a molecular weight of 244.35 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium is sourced from PubChem (CID 141239684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).