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

C13H21BF4N2O2 — CID 87157951

IUPAC2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate
SMILESC=C(C)C(=O)OCCn1cc[n+](CCCC)c1.F[B-](F)(F)F
InChIInChI=1S/C13H21N2O2.BF4/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;2-1(3,4)5/h7-8,11H,2,4-6,9-10H2,1,3H3;/q+1;-1
InChIKeyPRMDXUITHXBNJA-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.99
Rot. Bonds7

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

2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate (PubChem CID 87157951) has the molecular formula C13H21BF4N2O2 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate.

Molecular Properties

Compound Name2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate
PubChem CID87157951
Molecular FormulaC13H21BF4N2O2
Molecular Weight324.13 g/mol
Exact Mass324.16
IUPAC Name2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate
SMILESC=C(C)C(=O)OCCn1cc[n+](CCCC)c1.F[B-](F)(F)F
InChIInChI=1S/C13H21N2O2.BF4/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;2-1(3,4)5/h7-8,11H,2,4-6,9-10H2,1,3H3;/q+1;-1
InChIKeyPRMDXUITHXBNJA-UHFFFAOYSA-N
XLogP2.99
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate?
The IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate (CID 87157951) is 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate.
What is the SMILES notation for 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate?
The canonical SMILES for 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate is C=C(C)C(=O)OCCn1cc[n+](CCCC)c1.F[B-](F)(F)F.
What is the InChIKey of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate?
The InChIKey is PRMDXUITHXBNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O2.BF4/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;2-1(3,4)5/h7-8,11H,2,4-6,9-10H2,1,3H3;/q+1;-1.
What are the key properties of 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate?
2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate has a molecular weight of 324.13 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate tetrafluoroborate is sourced from PubChem (CID 87157951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).