ethenyl (E)-but-2-enoate

C6H8O2 — CID 5365800

IUPACethenyl (E)-but-2-enoate
SMILESC=COC(=O)/C=C/C
InChIInChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3/b5-3+
InChIKeyIYNRVIKPUTZSOR-HWKANZROSA-N
MW112.13 g/mol
LogP1.25
Rot. Bonds2

About ethenyl (E)-but-2-enoate

ethenyl (E)-but-2-enoate (PubChem CID 5365800) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is ethenyl (E)-but-2-enoate.

Molecular Properties

Compound Nameethenyl (E)-but-2-enoate
PubChem CID5365800
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Nameethenyl (E)-but-2-enoate
SMILESC=COC(=O)/C=C/C
InChIInChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3/b5-3+
InChIKeyIYNRVIKPUTZSOR-HWKANZROSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (E)-but-2-enoate?
The IUPAC name of ethenyl (E)-but-2-enoate (CID 5365800) is ethenyl (E)-but-2-enoate.
What is the SMILES notation for ethenyl (E)-but-2-enoate?
The canonical SMILES for ethenyl (E)-but-2-enoate is C=COC(=O)/C=C/C.
What is the InChIKey of ethenyl (E)-but-2-enoate?
The InChIKey is IYNRVIKPUTZSOR-HWKANZROSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3/b5-3+.
What are the key properties of ethenyl (E)-but-2-enoate?
ethenyl (E)-but-2-enoate has a molecular weight of 112.13 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (E)-but-2-enoate is sourced from PubChem (CID 5365800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).