but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate

C12H14N2O2 — CID 91944186

IUPACbut-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate
SMILESC#CCCOC(=O)C=Cc1nccn1CC
InChIInChI=1S/C12H14N2O2/c1-3-5-10-16-12(15)7-6-11-13-8-9-14(11)4-2/h1,6-9H,4-5,10H2,2H3
InChIKeyQBJXULMVUZGSTE-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.48
Rot. Bonds5

About but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate

but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate (PubChem CID 91944186) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namebut-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate
PubChem CID91944186
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namebut-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate
SMILESC#CCCOC(=O)C=Cc1nccn1CC
InChIInChI=1S/C12H14N2O2/c1-3-5-10-16-12(15)7-6-11-13-8-9-14(11)4-2/h1,6-9H,4-5,10H2,2H3
InChIKeyQBJXULMVUZGSTE-UHFFFAOYSA-N
XLogP1.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate?
The IUPAC name of but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate (CID 91944186) is but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate?
The canonical SMILES for but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate is C#CCCOC(=O)C=Cc1nccn1CC.
What is the InChIKey of but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate?
The InChIKey is QBJXULMVUZGSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-5-10-16-12(15)7-6-11-13-8-9-14(11)4-2/h1,6-9H,4-5,10H2,2H3.
What are the key properties of but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate?
but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate has a molecular weight of 218.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-(1-ethylimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 91944186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).