3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride

C10H20FNO4 — CID 157395192

IUPAC3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride
SMILESCC=C(O)C(=O)OOCCC[N+](C)(C)C.[F-]
InChIInChI=1S/C10H19NO4.FH/c1-5-9(12)10(13)15-14-8-6-7-11(2,3)4;/h5H,6-8H2,1-4H3;1H
InChIKeyBMMJBDYLOVVHLG-UHFFFAOYSA-N
MW237.27 g/mol
LogP-1.98
Rot. Bonds6

About 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride

3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride (PubChem CID 157395192) has the molecular formula C10H20FNO4 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride.

Molecular Properties

Compound Name3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride
PubChem CID157395192
Molecular FormulaC10H20FNO4
Molecular Weight237.27 g/mol
Exact Mass237.14
IUPAC Name3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride
SMILESCC=C(O)C(=O)OOCCC[N+](C)(C)C.[F-]
InChIInChI=1S/C10H19NO4.FH/c1-5-9(12)10(13)15-14-8-6-7-11(2,3)4;/h5H,6-8H2,1-4H3;1H
InChIKeyBMMJBDYLOVVHLG-UHFFFAOYSA-N
XLogP-1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
CID 173034903
trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride
CID 160777971
2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride
CID 175280130
3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride
CID 174370633
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165
6-carboxyhexyl(trimethyl)azanium
CID 70691026
2-nonylperoxy-2-oxoacetic acid
CID 175494267
2-(3-carboxypropoxy)ethyl-trimethylazanium
CID 175598253
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
octadecyl 2-hydroxybut-2-enoate
CID 141498457
trimethyl-[3-(2-methylprop-1-enoxy)propyl]azanium chloride
CID 172695546
2-icosanoylperoxyethyl(trimethyl)azanium
CID 56989378

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride?
The IUPAC name of 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride (CID 157395192) is 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride.
What is the SMILES notation for 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride?
The canonical SMILES for 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride is CC=C(O)C(=O)OOCCC[N+](C)(C)C.[F-].
What is the InChIKey of 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride?
The InChIKey is BMMJBDYLOVVHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.FH/c1-5-9(12)10(13)15-14-8-6-7-11(2,3)4;/h5H,6-8H2,1-4H3;1H.
What are the key properties of 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride?
3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride has a molecular weight of 237.27 g/mol, XLogP of -1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride is sourced from PubChem (CID 157395192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).