ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate

C11H12O5 — CID 54695781

IUPACethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate
SMILESC=CCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C11H12O5/c1-3-5-7-8(6-9(12)15-4-2)16-11(14)10(7)13/h3,6,13H,1,4-5H2,2H3/b8-6-
InChIKeyMZVPHGJXAXJBCA-VURMDHGXSA-N
MW224.21 g/mol
LogP1.38
Rot. Bonds4

About ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate

ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate (PubChem CID 54695781) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate
PubChem CID54695781
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate
SMILESC=CCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C11H12O5/c1-3-5-7-8(6-9(12)15-4-2)16-11(14)10(7)13/h3,6,13H,1,4-5H2,2H3/b8-6-
InChIKeyMZVPHGJXAXJBCA-VURMDHGXSA-N
XLogP1.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate (CID 54695781) is ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate is C=CCC1=C(O)C(=O)O/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate?
The InChIKey is MZVPHGJXAXJBCA-VURMDHGXSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-5-7-8(6-9(12)15-4-2)16-11(14)10(7)13/h3,6,13H,1,4-5H2,2H3/b8-6-.
What are the key properties of ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate?
ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate has a molecular weight of 224.21 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-hydroxy-5-oxo-3-prop-2-enylfuran-2-ylidene)acetate is sourced from PubChem (CID 54695781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).