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

C9H8O6 — CID 101066226

IUPACmethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate
SMILESCOC(=O)/C(C(C)=O)=C1\C=C(O)C(=O)O1
InChIInChI=1S/C9H8O6/c1-4(10)7(9(13)14-2)6-3-5(11)8(12)15-6/h3,11H,1-2H3/b7-6+
InChIKeyRMRBFVLFPWZKEE-VOTSOKGWSA-N
MW212.16 g/mol
LogP0.00
Rot. Bonds2

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

methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate (PubChem CID 101066226) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate
PubChem CID101066226
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Namemethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate
SMILESCOC(=O)/C(C(C)=O)=C1\C=C(O)C(=O)O1
InChIInChI=1S/C9H8O6/c1-4(10)7(9(13)14-2)6-3-5(11)8(12)15-6/h3,11H,1-2H3/b7-6+
InChIKeyRMRBFVLFPWZKEE-VOTSOKGWSA-N
XLogP0.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate (CID 101066226) is methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate is COC(=O)/C(C(C)=O)=C1\C=C(O)C(=O)O1.
What is the InChIKey of methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
The InChIKey is RMRBFVLFPWZKEE-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H8O6/c1-4(10)7(9(13)14-2)6-3-5(11)8(12)15-6/h3,11H,1-2H3/b7-6+.
What are the key properties of methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate?
methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate has a molecular weight of 212.16 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate is sourced from PubChem (CID 101066226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).