[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide

C9H18INO2 — CID 10518233

IUPAC[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide
SMILESC/C=C/C[N+](C)(C)CC(=O)OC.[I-]
InChIInChI=1S/C9H18NO2.HI/c1-5-6-7-10(2,3)8-9(11)12-4;/h5-6H,7-8H2,1-4H3;1H/q+1;/p-1/b6-5+;
InChIKeyGBCHJOOXWFLXGN-IPZCTEOASA-M
MW299.15 g/mol
LogP-2.18
Rot. Bonds4

About [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide

[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide (PubChem CID 10518233) has the molecular formula C9H18INO2 and a molecular weight of 299.15 g/mol. Its IUPAC name is [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide.

Molecular Properties

Compound Name[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide
PubChem CID10518233
Molecular FormulaC9H18INO2
Molecular Weight299.15 g/mol
Exact Mass299.04
IUPAC Name[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide
SMILESC/C=C/C[N+](C)(C)CC(=O)OC.[I-]
InChIInChI=1S/C9H18NO2.HI/c1-5-6-7-10(2,3)8-9(11)12-4;/h5-6H,7-8H2,1-4H3;1H/q+1;/p-1/b6-5+;
InChIKeyGBCHJOOXWFLXGN-IPZCTEOASA-M
XLogP-2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium
CID 71318202
but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 4262602
(2-methoxy-2-oxoethyl)-dimethyl-(2-nitrosoethyl)azanium
CID 135212018
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl undeca-5,9-dienoate
CID 57288687
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
(2-methoxy-2-oxoethyl)phosphanium bromide
CID 44717091
methyl 3-[hydroxy(dimethoxy)silyl]propanoate
CID 149099200
[4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 89356532
methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate
CID 103546104

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide?
The IUPAC name of [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide (CID 10518233) is [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide.
What is the SMILES notation for [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide?
The canonical SMILES for [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide is C/C=C/C[N+](C)(C)CC(=O)OC.[I-].
What is the InChIKey of [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide?
The InChIKey is GBCHJOOXWFLXGN-IPZCTEOASA-M. The full InChI is InChI=1S/C9H18NO2.HI/c1-5-6-7-10(2,3)8-9(11)12-4;/h5-6H,7-8H2,1-4H3;1H/q+1;/p-1/b6-5+;.
What are the key properties of [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide?
[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide has a molecular weight of 299.15 g/mol, XLogP of -2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide is sourced from PubChem (CID 10518233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).