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

C13H26INO3 — CID 141251217

IUPAC(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
SMILESCC=CC(=O)OCC(O)C[N+](CC)(CC)CC.[I-]
InChIInChI=1S/C13H26NO3.HI/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;1H/q+1;/p-1
InChIKeyZQACBXHDGAKBHC-UHFFFAOYSA-M
MW371.26 g/mol
LogP-1.65
Rot. Bonds8

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

(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide (PubChem CID 141251217) has the molecular formula C13H26INO3 and a molecular weight of 371.26 g/mol. Its IUPAC name is (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide.

Molecular Properties

Compound Name(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
PubChem CID141251217
Molecular FormulaC13H26INO3
Molecular Weight371.26 g/mol
Exact Mass371.10
IUPAC Name(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
SMILESCC=CC(=O)OCC(O)C[N+](CC)(CC)CC.[I-]
InChIInChI=1S/C13H26NO3.HI/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;1H/q+1;/p-1
InChIKeyZQACBXHDGAKBHC-UHFFFAOYSA-M
XLogP-1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
CID 141239684
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
[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
butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide
CID 11385668
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

Frequently Asked Questions

What is the IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide?
The IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide (CID 141251217) is (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide.
What is the SMILES notation for (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide?
The canonical SMILES for (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide is CC=CC(=O)OCC(O)C[N+](CC)(CC)CC.[I-].
What is the InChIKey of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide?
The InChIKey is ZQACBXHDGAKBHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO3.HI/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;1H/q+1;/p-1.
What are the key properties of (3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide?
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide has a molecular weight of 371.26 g/mol, XLogP of -1.65, 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 iodide is sourced from PubChem (CID 141251217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).