(E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid

C10H14N2O2 — CID 134433906

IUPAC(E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid
SMILESCC/C=C(/C(=O)O)c1cncn1CC
InChIInChI=1S/C10H14N2O2/c1-3-5-8(10(13)14)9-6-11-7-12(9)4-2/h5-7H,3-4H2,1-2H3,(H,13,14)/b8-5+
InChIKeyKDXSUUBXPIVDBT-VMPITWQZSA-N
MW194.23 g/mol
LogP1.78
Rot. Bonds4

About (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid

(E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid (PubChem CID 134433906) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid
PubChem CID134433906
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid
SMILESCC/C=C(/C(=O)O)c1cncn1CC
InChIInChI=1S/C10H14N2O2/c1-3-5-8(10(13)14)9-6-11-7-12(9)4-2/h5-7H,3-4H2,1-2H3,(H,13,14)/b8-5+
InChIKeyKDXSUUBXPIVDBT-VMPITWQZSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid?
The IUPAC name of (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid (CID 134433906) is (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid?
The canonical SMILES for (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid is CC/C=C(/C(=O)O)c1cncn1CC.
What is the InChIKey of (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid?
The InChIKey is KDXSUUBXPIVDBT-VMPITWQZSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-5-8(10(13)14)9-6-11-7-12(9)4-2/h5-7H,3-4H2,1-2H3,(H,13,14)/b8-5+.
What are the key properties of (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid?
(E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid is sourced from PubChem (CID 134433906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).