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

C9H18INO3 — CID 141251209

IUPAC(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
SMILESCC=CC(=O)OCC(O)C[NH+](C)C.[I-]
InChIInChI=1S/C9H17NO3.HI/c1-4-5-9(12)13-7-8(11)6-10(2)3;/h4-5,8,11H,6-7H2,1-3H3;1H
InChIKeyHSINCECFCOSSRD-UHFFFAOYSA-N
MW315.15 g/mol
LogP-4.38
Rot. Bonds5

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

(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide (PubChem CID 141251209) has the molecular formula C9H18INO3 and a molecular weight of 315.15 g/mol. Its IUPAC name is (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide.

Molecular Properties

Compound Name(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
PubChem CID141251209
Molecular FormulaC9H18INO3
Molecular Weight315.15 g/mol
Exact Mass315.03
IUPAC Name(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
SMILESCC=CC(=O)OCC(O)C[NH+](C)C.[I-]
InChIInChI=1S/C9H17NO3.HI/c1-4-5-9(12)13-7-8(11)6-10(2)3;/h4-5,8,11H,6-7H2,1-3H3;1H
InChIKeyHSINCECFCOSSRD-UHFFFAOYSA-N
XLogP-4.38
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 5-4.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
CID 87218104
(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)-triethylazanium
CID 141239684
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
[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-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
[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
[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
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate
CID 141469644

Frequently Asked Questions

What is the IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide?
The IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide (CID 141251209) is (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide.
What is the SMILES notation for (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide?
The canonical SMILES for (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide is CC=CC(=O)OCC(O)C[NH+](C)C.[I-].
What is the InChIKey of (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide?
The InChIKey is HSINCECFCOSSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.HI/c1-4-5-9(12)13-7-8(11)6-10(2)3;/h4-5,8,11H,6-7H2,1-3H3;1H.
What are the key properties of (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide?
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide has a molecular weight of 315.15 g/mol, XLogP of -4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide is sourced from PubChem (CID 141251209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).