methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate

C7H6O5 — CID 54703202

IUPACmethyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCOC(=O)/C=C1/C=C(O)C(=O)O1
InChIInChI=1S/C7H6O5/c1-11-6(9)3-4-2-5(8)7(10)12-4/h2-3,8H,1H3/b4-3-
InChIKeyGWKISEXPLBKPFF-ARJAWSKDSA-N
MW170.12 g/mol
LogP0.04
Rot. Bonds1

About methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate

methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate (PubChem CID 54703202) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
PubChem CID54703202
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Namemethyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCOC(=O)/C=C1/C=C(O)C(=O)O1
InChIInChI=1S/C7H6O5/c1-11-6(9)3-4-2-5(8)7(10)12-4/h2-3,8H,1H3/b4-3-
InChIKeyGWKISEXPLBKPFF-ARJAWSKDSA-N
XLogP0.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.04
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 methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate (CID 54703202) is methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate is COC(=O)/C=C1/C=C(O)C(=O)O1.
What is the InChIKey of methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate?
The InChIKey is GWKISEXPLBKPFF-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H6O5/c1-11-6(9)3-4-2-5(8)7(10)12-4/h2-3,8H,1H3/b4-3-.
What are the key properties of methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate?
methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate has a molecular weight of 170.12 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 54703202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).