ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate

C12H14O5 — CID 135039334

IUPACethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)OCC)o1
InChIInChI=1S/C12H14O5/c1-3-15-11(13)8-6-9-5-7-10(17-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3/b8-6+
InChIKeyYADLZUUPLOHDAN-SOFGYWHQSA-N
MW238.24 g/mol
LogP2.03
Rot. Bonds5

About ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate

ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate (PubChem CID 135039334) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate
PubChem CID135039334
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)OCC)o1
InChIInChI=1S/C12H14O5/c1-3-15-11(13)8-6-9-5-7-10(17-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3/b8-6+
InChIKeyYADLZUUPLOHDAN-SOFGYWHQSA-N
XLogP2.03
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Hydroxymethyl)furfural
CID 237332
Methyl 2-furoate
CID 11902
5-Methylfurfural
CID 12097
2-Acetyl-5-Methylfuran
CID 14514
Furfural acetate
CID 12170
2-Acetylfuran
CID 14505
5-Hydroxymethyl-2-furoic acid
CID 80642
Furfuryl butyrate
CID 61167
2-Furyl pentyl ketone
CID 61738
2-Butyrylfuran
CID 228588
2-Pentanoylfuran
CID 231325
Propyl 2-furoate
CID 11982

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate (CID 135039334) is ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate is CCOC(=O)/C=C/c1ccc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate?
The InChIKey is YADLZUUPLOHDAN-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-15-11(13)8-6-9-5-7-10(17-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3/b8-6+.
What are the key properties of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate?
ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 135039334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).