6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate

C14H23N2O2+ — CID 87382982

IUPAC6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC[n+]1ccn(CC)c1
InChIInChI=1S/C14H23N2O2/c1-3-14(17)18-12-8-6-5-7-9-16-11-10-15(4-2)13-16/h3,10-11,13H,1,4-9,12H2,2H3/q+1
InChIKeyCZNFLRNHRGKDHM-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.09
Rot. Bonds9

About 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate

6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate (PubChem CID 87382982) has the molecular formula C14H23N2O2+ and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
PubChem CID87382982
Molecular FormulaC14H23N2O2+
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC[n+]1ccn(CC)c1
InChIInChI=1S/C14H23N2O2/c1-3-14(17)18-12-8-6-5-7-9-16-11-10-15(4-2)13-16/h3,10-11,13H,1,4-9,12H2,2H3/q+1
InChIKeyCZNFLRNHRGKDHM-UHFFFAOYSA-N
XLogP2.09
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
CID 87382533
2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
CID 101336893
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
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
4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate
CID 139999947
1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium
CID 170168208
pentatriacontyl prop-2-enoate
CID 141309454
decyl prop-2-enoate
CID 162172023
1-butyl-3-ethylimidazol-1-ium
CID 10313448
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate?
The IUPAC name of 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate (CID 87382982) is 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate.
What is the SMILES notation for 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate?
The canonical SMILES for 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate is C=CC(=O)OCCCCCC[n+]1ccn(CC)c1.
What is the InChIKey of 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate?
The InChIKey is CZNFLRNHRGKDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O2/c1-3-14(17)18-12-8-6-5-7-9-16-11-10-15(4-2)13-16/h3,10-11,13H,1,4-9,12H2,2H3/q+1.
What are the key properties of 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate?
6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate has a molecular weight of 251.35 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate is sourced from PubChem (CID 87382982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).