ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate

C10H12O5 — CID 100986185

IUPACethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1\C=C(O)C(=O)O1
InChIInChI=1S/C10H12O5/c1-3-6(9(12)14-4-2)8-5-7(11)10(13)15-8/h5,11H,3-4H2,1-2H3/b8-6+
InChIKeyVEGRNGCCJBCECG-SOFGYWHQSA-N
MW212.20 g/mol
LogP1.21
Rot. Bonds3

About ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate

ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate (PubChem CID 100986185) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate
PubChem CID100986185
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Nameethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1\C=C(O)C(=O)O1
InChIInChI=1S/C10H12O5/c1-3-6(9(12)14-4-2)8-5-7(11)10(13)15-8/h5,11H,3-4H2,1-2H3/b8-6+
InChIKeyVEGRNGCCJBCECG-SOFGYWHQSA-N
XLogP1.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate?
The IUPAC name of ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate (CID 100986185) is ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate.
What is the SMILES notation for ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate?
The canonical SMILES for ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate is CCOC(=O)/C(CC)=C1\C=C(O)C(=O)O1.
What is the InChIKey of ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate?
The InChIKey is VEGRNGCCJBCECG-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H12O5/c1-3-6(9(12)14-4-2)8-5-7(11)10(13)15-8/h5,11H,3-4H2,1-2H3/b8-6+.
What are the key properties of ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate?
ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate has a molecular weight of 212.20 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)butanoate is sourced from PubChem (CID 100986185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).