2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide

C13H22N2O3 — CID 90046870

IUPAC2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
SMILESC=C(C)C(=O)OCCn1cc[n+](CCCC)c1.[OH-]
InChIInChI=1S/C13H21N2O2.H2O/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;/h7-8,11H,2,4-6,9-10H2,1,3H3;1H2/q+1;/p-1
InChIKeyNGLGYDBALBUOAZ-UHFFFAOYSA-M
MW254.33 g/mol
LogP1.52
Rot. Bonds7

About 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide

2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide (PubChem CID 90046870) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide.

Molecular Properties

Compound Name2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
PubChem CID90046870
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
SMILESC=C(C)C(=O)OCCn1cc[n+](CCCC)c1.[OH-]
InChIInChI=1S/C13H21N2O2.H2O/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;/h7-8,11H,2,4-6,9-10H2,1,3H3;1H2/q+1;/p-1
InChIKeyNGLGYDBALBUOAZ-UHFFFAOYSA-M
XLogP1.52
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 89309994
2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159918229
2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide
CID 161255577
[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium
CID 90074145
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
CID 144847445
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide?
The IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide (CID 90046870) is 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide.
What is the SMILES notation for 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide?
The canonical SMILES for 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide is C=C(C)C(=O)OCCn1cc[n+](CCCC)c1.[OH-].
What is the InChIKey of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide?
The InChIKey is NGLGYDBALBUOAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O2.H2O/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;/h7-8,11H,2,4-6,9-10H2,1,3H3;1H2/q+1;/p-1.
What are the key properties of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide?
2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide has a molecular weight of 254.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide is sourced from PubChem (CID 90046870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).