(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide

C8H16INO3 — CID 87218104

IUPAC(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
SMILESC=CC(=O)OCC(O)C[NH+](C)C.[I-]
InChIInChI=1S/C8H15NO3.HI/c1-4-8(11)12-6-7(10)5-9(2)3;/h4,7,10H,1,5-6H2,2-3H3;1H
InChIKeyMQKJKEURBRSXOE-UHFFFAOYSA-N
MW301.12 g/mol
LogP-4.78
Rot. Bonds5

About (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide

(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide (PubChem CID 87218104) has the molecular formula C8H16INO3 and a molecular weight of 301.12 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
PubChem CID87218104
Molecular FormulaC8H16INO3
Molecular Weight301.12 g/mol
Exact Mass301.02
IUPAC Name(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
SMILESC=CC(=O)OCC(O)C[NH+](C)C.[I-]
InChIInChI=1S/C8H15NO3.HI/c1-4-8(11)12-6-7(10)5-9(2)3;/h4,7,10H,1,5-6H2,2-3H3;1H
InChIKeyMQKJKEURBRSXOE-UHFFFAOYSA-N
XLogP-4.78
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 5-4.78
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

(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
diethyl-(2-hydroxy-3-prop-2-enoyloxypropyl)azanium fluoride
CID 87218021
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
CID 87225254
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine
CID 87225352
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide (CID 87218104) is (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide is C=CC(=O)OCC(O)C[NH+](C)C.[I-].
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide?
The InChIKey is MQKJKEURBRSXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3.HI/c1-4-8(11)12-6-7(10)5-9(2)3;/h4,7,10H,1,5-6H2,2-3H3;1H.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide?
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide has a molecular weight of 301.12 g/mol, XLogP of -4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide is sourced from PubChem (CID 87218104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).