methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate

C9H8O6 — CID 90472175

IUPACmethyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate
SMILESCOC(=O)/C=C(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/h2-4,10-11H,1H3/b5-3-,6-2+
InChIKeyBDILEXPEIYGLGV-UFXPWXELSA-N
MW212.16 g/mol
LogP0.48
Rot. Bonds2

About methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate

methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate (PubChem CID 90472175) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate
PubChem CID90472175
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Namemethyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate
SMILESCOC(=O)/C=C(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/h2-4,10-11H,1H3/b5-3-,6-2+
InChIKeyBDILEXPEIYGLGV-UFXPWXELSA-N
XLogP0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate?
The IUPAC name of methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate (CID 90472175) is methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate.
What is the SMILES notation for methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate?
The canonical SMILES for methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate is COC(=O)/C=C(O)/C=C1\C=C(O)C(=O)O1.
What is the InChIKey of methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate?
The InChIKey is BDILEXPEIYGLGV-UFXPWXELSA-N. The full InChI is InChI=1S/C9H8O6/c1-14-8(12)3-5(10)2-6-4-7(11)9(13)15-6/h2-4,10-11H,1H3/b5-3-,6-2+.
What are the key properties of methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate?
methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate has a molecular weight of 212.16 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4E)-3-hydroxy-4-(4-hydroxy-5-oxofuran-2-ylidene)but-2-enoate is sourced from PubChem (CID 90472175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).