methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate

C9H8O6 — CID 45093277

IUPACmethyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate
SMILESCOC(=O)CC(=O)/C=C1\C=C(O)C(=O)O1
InChIInChI=1S/C9H8O6/c1-14-8(12)3-5(10)2-6-4-7(11)9(13)15-6/h2,4,11H,3H2,1H3/b6-2+
InChIKeyVJNQZUMTMSYGQM-QHHAFSJGSA-N
MW212.16 g/mol
LogP0.00
Rot. Bonds3

About methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate

methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate (PubChem CID 45093277) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate
PubChem CID45093277
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Namemethyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate
SMILESCOC(=O)CC(=O)/C=C1\C=C(O)C(=O)O1
InChIInChI=1S/C9H8O6/c1-14-8(12)3-5(10)2-6-4-7(11)9(13)15-6/h2,4,11H,3H2,1H3/b6-2+
InChIKeyVJNQZUMTMSYGQM-QHHAFSJGSA-N
XLogP0.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
The IUPAC name of methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate (CID 45093277) is methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate.
What is the SMILES notation for methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
The canonical SMILES for methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate is COC(=O)CC(=O)/C=C1\C=C(O)C(=O)O1.
What is the InChIKey of methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
The InChIKey is VJNQZUMTMSYGQM-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H8O6/c1-14-8(12)3-5(10)2-6-4-7(11)9(13)15-6/h2,4,11H,3H2,1H3/b6-2+.
What are the key properties of methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate has a molecular weight of 212.16 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate is sourced from PubChem (CID 45093277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).