2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid

C11H16N2O2 — CID 77101954

IUPAC2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ccnc1CC)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-3-9(11(14)15)5-7-13-8-6-12-10(13)4-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyILALDDLIHHWWLX-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds5

About 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid

2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid (PubChem CID 77101954) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid
PubChem CID77101954
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ccnc1CC)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-3-9(11(14)15)5-7-13-8-6-12-10(13)4-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyILALDDLIHHWWLX-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoate
CID 77101955
(Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid
CID 80579238
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
(Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
CID 80579252
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356
(Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid
CID 82791576
3-(2-ethylimidazol-1-yl)propanal
CID 63040378
1-dodecyl-2-ethylimidazole;hydrobromide
CID 175123705
1-dodecyl-2-ethylimidazole;hydrochloride
CID 70439493
(2-ethylimidazol-1-yl)methanamine
CID 122501271
1-(2-ethylimidazol-1-yl)propan-1-one
CID 110459273

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid (CID 77101954) is 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid is CCC(=CCn1ccnc1CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid?
The InChIKey is ILALDDLIHHWWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-9(11(14)15)5-7-13-8-6-12-10(13)4-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid?
2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 77101954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).