3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide

C10H20BrNO3 — CID 173034903

IUPAC3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
SMILESCC=C(O)C(=O)OCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C10H19NO3.BrH/c1-5-9(12)10(13)14-8-6-7-11(2,3)4;/h5H,6-8H2,1-4H3;1H
InChIKeyYEAJJJZWKVHRSG-UHFFFAOYSA-N
MW282.18 g/mol
LogP-1.91
Rot. Bonds5

About 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide

3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide (PubChem CID 173034903) has the molecular formula C10H20BrNO3 and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide.

Molecular Properties

Compound Name3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
PubChem CID173034903
Molecular FormulaC10H20BrNO3
Molecular Weight282.18 g/mol
Exact Mass281.06
IUPAC Name3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
SMILESCC=C(O)C(=O)OCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C10H19NO3.BrH/c1-5-9(12)10(13)14-8-6-7-11(2,3)4;/h5H,6-8H2,1-4H3;1H
InChIKeyYEAJJJZWKVHRSG-UHFFFAOYSA-N
XLogP-1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride
CID 157395192
octadecyl 2-hydroxybut-2-enoate
CID 141498457
4-methylpentyl (Z)-2-hydroxybut-2-enoate
CID 174543688
2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride
CID 175280130
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981219
2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide
CID 71436825
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate
CID 173402581

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide?
The IUPAC name of 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide (CID 173034903) is 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide.
What is the SMILES notation for 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide?
The canonical SMILES for 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide is CC=C(O)C(=O)OCCC[N+](C)(C)C.[Br-].
What is the InChIKey of 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide?
The InChIKey is YEAJJJZWKVHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.BrH/c1-5-9(12)10(13)14-8-6-7-11(2,3)4;/h5H,6-8H2,1-4H3;1H.
What are the key properties of 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide?
3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide has a molecular weight of 282.18 g/mol, XLogP of -1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide is sourced from PubChem (CID 173034903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).