4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one

C9H12O4 — CID 54716520

IUPAC4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESCCCC(=O)C1=C(O)C(C)OC1=O
InChIInChI=1S/C9H12O4/c1-3-4-6(10)7-8(11)5(2)13-9(7)12/h5,11H,3-4H2,1-2H3
InChIKeyUWCCYQLVTIOBLI-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds3

About 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one

4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 54716520) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID54716520
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESCCCC(=O)C1=C(O)C(C)OC1=O
InChIInChI=1S/C9H12O4/c1-3-4-6(10)7-8(11)5(2)13-9(7)12/h5,11H,3-4H2,1-2H3
InChIKeyUWCCYQLVTIOBLI-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
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 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one (CID 54716520) is 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one is CCCC(=O)C1=C(O)C(C)OC1=O.
What is the InChIKey of 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is UWCCYQLVTIOBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-6(10)7-8(11)5(2)13-9(7)12/h5,11H,3-4H2,1-2H3.
What are the key properties of 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 184.19 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 54716520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).