(5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one

C8H8O4 — CID 54697199

IUPAC(5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one
SMILESCC(=O)/C=C1/OC(=O)C(C)=C1O
InChIInChI=1S/C8H8O4/c1-4(9)3-6-7(10)5(2)8(11)12-6/h3,10H,1-2H3/b6-3+
InChIKeyUHBRGPQMMUQLOR-ZZXKWVIFSA-N
MW168.15 g/mol
LogP0.85
Rot. Bonds1

About (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one

(5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one (PubChem CID 54697199) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one.

Molecular Properties

Compound Name(5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one
PubChem CID54697199
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one
SMILESCC(=O)/C=C1/OC(=O)C(C)=C1O
InChIInChI=1S/C8H8O4/c1-4(9)3-6-7(10)5(2)8(11)12-6/h3,10H,1-2H3/b6-3+
InChIKeyUHBRGPQMMUQLOR-ZZXKWVIFSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one?
The IUPAC name of (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one (CID 54697199) is (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one.
What is the SMILES notation for (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one?
The canonical SMILES for (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one is CC(=O)/C=C1/OC(=O)C(C)=C1O.
What is the InChIKey of (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one?
The InChIKey is UHBRGPQMMUQLOR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H8O4/c1-4(9)3-6-7(10)5(2)8(11)12-6/h3,10H,1-2H3/b6-3+.
What are the key properties of (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one?
(5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one has a molecular weight of 168.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one is sourced from PubChem (CID 54697199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).