potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate

C10H13KO4 — CID 20645593

IUPACpotassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate
SMILESCCCCC1OC(=O)C(C(C)=O)=C1[O-].[K+]
InChIInChI=1S/C10H14O4.K/c1-3-4-5-7-9(12)8(6(2)11)10(13)14-7;/h7,12H,3-5H2,1-2H3;/q;+1/p-1
InChIKeyMFZKUZLBQJQCNM-UHFFFAOYSA-M
MW236.31 g/mol
LogP-2.69
Rot. Bonds4

About potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate

potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate (PubChem CID 20645593) has the molecular formula C10H13KO4 and a molecular weight of 236.31 g/mol. Its IUPAC name is potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate.

Molecular Properties

Compound Namepotassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate
PubChem CID20645593
Molecular FormulaC10H13KO4
Molecular Weight236.31 g/mol
Exact Mass236.05
IUPAC Namepotassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate
SMILESCCCCC1OC(=O)C(C(C)=O)=C1[O-].[K+]
InChIInChI=1S/C10H14O4.K/c1-3-4-5-7-9(12)8(6(2)11)10(13)14-7;/h7,12H,3-5H2,1-2H3;/q;+1/p-1
InChIKeyMFZKUZLBQJQCNM-UHFFFAOYSA-M
XLogP-2.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-2.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
Annularin H
CID 11423970
(2R)-3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
CID 102055875
Carlosic acid methyl ester
CID 122391261
Mitrafungidione
CID 170989942
3-methoxy-2-(2-oxobutyl)-2H-uran-5-one
CID 101474327
Pesthetoxin
CID 54708431
4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid
CID 101289813
(2S)-3-hydroxy-2-methyl-4-propanoyl-2H-furan-5-one
CID 101619141
(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one
CID 134860889
(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
CID 163034046
4-acetyl-2-hexyl-3-hydroxy-2H-uran-5-one
CID 169491671

Frequently Asked Questions

What is the IUPAC name of potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate?
The IUPAC name of potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate (CID 20645593) is potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate.
What is the SMILES notation for potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate?
The canonical SMILES for potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate is CCCCC1OC(=O)C(C(C)=O)=C1[O-].[K+].
What is the InChIKey of potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate?
The InChIKey is MFZKUZLBQJQCNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O4.K/c1-3-4-5-7-9(12)8(6(2)11)10(13)14-7;/h7,12H,3-5H2,1-2H3;/q;+1/p-1.
What are the key properties of potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate?
potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate has a molecular weight of 236.31 g/mol, XLogP of -2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-acetyl-2-butyl-5-oxo-2H-furan-3-olate is sourced from PubChem (CID 20645593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).