4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate

C11H17BF4N2O2 — CID 139999947

IUPAC4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate
SMILESC=CC(=O)OCCCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C11H17N2O2.BF4/c1-3-11(14)15-9-5-4-6-13-8-7-12(2)10-13;2-1(3,4)5/h3,7-8,10H,1,4-6,9H2,2H3;/q+1;-1
InChIKeyYFTJHFATZXQMCY-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.12
Rot. Bonds6

About 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate

4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate (PubChem CID 139999947) has the molecular formula C11H17BF4N2O2 and a molecular weight of 296.07 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate
PubChem CID139999947
Molecular FormulaC11H17BF4N2O2
Molecular Weight296.07 g/mol
Exact Mass296.13
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate
SMILESC=CC(=O)OCCCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C11H17N2O2.BF4/c1-3-11(14)15-9-5-4-6-13-8-7-12(2)10-13;2-1(3,4)5/h3,7-8,10H,1,4-6,9H2,2H3;/q+1;-1
InChIKeyYFTJHFATZXQMCY-UHFFFAOYSA-N
XLogP2.12
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide
CID 159312036
6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
CID 87382982
12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
CID 87382533
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
CID 101336893
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate
CID 11327143
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
CID 155683102
1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium
CID 102165464

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate (CID 139999947) is 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate is C=CC(=O)OCCCCn1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate?
The InChIKey is YFTJHFATZXQMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O2.BF4/c1-3-11(14)15-9-5-4-6-13-8-7-12(2)10-13;2-1(3,4)5/h3,7-8,10H,1,4-6,9H2,2H3;/q+1;-1.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate?
4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate has a molecular weight of 296.07 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate is sourced from PubChem (CID 139999947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).