(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid

C8H6O5 — CID 68590353

IUPAC(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C\C(=O)c1ccco1
InChIInChI=1S/C8H6O5/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-4,10H,(H,11,12)/b6-4+
InChIKeyWERKCHLFSAEFDA-GQCTYLIASA-N
MW182.13 g/mol
LogP0.99
Rot. Bonds3

About (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid

(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 68590353) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID68590353
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C\C(=O)c1ccco1
InChIInChI=1S/C8H6O5/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-4,10H,(H,11,12)/b6-4+
InChIKeyWERKCHLFSAEFDA-GQCTYLIASA-N
XLogP0.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid (CID 68590353) is (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C\C(=O)c1ccco1.
What is the InChIKey of (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is WERKCHLFSAEFDA-GQCTYLIASA-N. The full InChI is InChI=1S/C8H6O5/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-4,10H,(H,11,12)/b6-4+.
What are the key properties of (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid?
(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 182.13 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 68590353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).