methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate

C9H10O5 — CID 42625853

IUPACmethyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate
SMILESCOC(=O)/C(C)=C1/OC(=O)C=C1OC
InChIInChI=1S/C9H10O5/c1-5(9(11)13-3)8-6(12-2)4-7(10)14-8/h4H,1-3H3/b8-5+
InChIKeyPPXCEXZHBKBQGG-VMPITWQZSA-N
MW198.17 g/mol
LogP0.52
Rot. Bonds2

About methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate

methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate (PubChem CID 42625853) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate
PubChem CID42625853
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namemethyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate
SMILESCOC(=O)/C(C)=C1/OC(=O)C=C1OC
InChIInChI=1S/C9H10O5/c1-5(9(11)13-3)8-6(12-2)4-7(10)14-8/h4H,1-3H3/b8-5+
InChIKeyPPXCEXZHBKBQGG-VMPITWQZSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-Methoxy-5-[1-methoxy-meth-(z)-ylidene]-5h-furan-2-one
CID 5387000
2-Methyl-cis-dienelactone
CID 25244681
2-Methyl-trans-dienelactone
CID 25246089
Methyl convolvulopyrone
CID 156581768
Sudiupjztjljro-utcjrwhesa-
CID 10606975
ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
CID 11480829
methyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
CID 12242172
4-Methoxy-3,6-dimethylpyran-2-one
CID 15946810
methyl (2Z)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
CID 170027952
3-Methoxy-4-methylenebutenolide
CID 11147716
(5Z)-5-butan-2-ylidene-4-ethoxyfuran-2-one
CID 12026270
(5Z)-4-ethoxy-5-(iodomethylidene)-3-methylfuran-2-one
CID 102166722

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate?
The IUPAC name of methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate (CID 42625853) is methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate.
What is the SMILES notation for methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate?
The canonical SMILES for methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate is COC(=O)/C(C)=C1/OC(=O)C=C1OC.
What is the InChIKey of methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate?
The InChIKey is PPXCEXZHBKBQGG-VMPITWQZSA-N. The full InChI is InChI=1S/C9H10O5/c1-5(9(11)13-3)8-6(12-2)4-7(10)14-8/h4H,1-3H3/b8-5+.
What are the key properties of methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate?
methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate has a molecular weight of 198.17 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate is sourced from PubChem (CID 42625853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).