(5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one

C13H10O4 — CID 54706009

IUPAC(5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one
SMILESCC(=O)C1=C(O)/C(=C\c2ccccc2)OC1=O
InChIInChI=1S/C13H10O4/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,15H,1H3/b10-7+
InChIKeyYWLJVGQCUNWGMU-JXMROGBWSA-N
MW230.22 g/mol
LogP1.99
Rot. Bonds2

About (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one

(5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one (PubChem CID 54706009) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one.

Molecular Properties

Compound Name(5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one
PubChem CID54706009
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name(5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one
SMILESCC(=O)C1=C(O)/C(=C\c2ccccc2)OC1=O
InChIInChI=1S/C13H10O4/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,15H,1H3/b10-7+
InChIKeyYWLJVGQCUNWGMU-JXMROGBWSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one?
The IUPAC name of (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one (CID 54706009) is (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one.
What is the SMILES notation for (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one?
The canonical SMILES for (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one is CC(=O)C1=C(O)/C(=C\c2ccccc2)OC1=O.
What is the InChIKey of (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one?
The InChIKey is YWLJVGQCUNWGMU-JXMROGBWSA-N. The full InChI is InChI=1S/C13H10O4/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,15H,1H3/b10-7+.
What are the key properties of (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one?
(5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one has a molecular weight of 230.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one is sourced from PubChem (CID 54706009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).