ethyl buta-2,3-dienoate

C6H8O2 — CID 4066088

IUPACethyl buta-2,3-dienoate
SMILESC=C=CC(=O)OCC
InChIInChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h5H,1,4H2,2H3
InChIKeyGLSUOACRAMLJIW-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.89
Rot. Bonds2

About ethyl buta-2,3-dienoate

ethyl buta-2,3-dienoate (PubChem CID 4066088) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is ethyl buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl buta-2,3-dienoate
PubChem CID4066088
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Nameethyl buta-2,3-dienoate
SMILESC=C=CC(=O)OCC
InChIInChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h5H,1,4H2,2H3
InChIKeyGLSUOACRAMLJIW-UHFFFAOYSA-N
XLogP0.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl buta-2,3-dienoate?
The IUPAC name of ethyl buta-2,3-dienoate (CID 4066088) is ethyl buta-2,3-dienoate.
What is the SMILES notation for ethyl buta-2,3-dienoate?
The canonical SMILES for ethyl buta-2,3-dienoate is C=C=CC(=O)OCC.
What is the InChIKey of ethyl buta-2,3-dienoate?
The InChIKey is GLSUOACRAMLJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h5H,1,4H2,2H3.
What are the key properties of ethyl buta-2,3-dienoate?
ethyl buta-2,3-dienoate has a molecular weight of 112.13 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl buta-2,3-dienoate is sourced from PubChem (CID 4066088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).