4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one

C10H14O4 — CID 54709935

IUPAC4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one
SMILESCCCCC1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C10H14O4/c1-3-4-5-7-9(12)8(6(2)11)10(13)14-7/h7,12H,3-5H2,1-2H3
InChIKeyZPJKYAAFJHQXBQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds4

About 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one

4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one (PubChem CID 54709935) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one
PubChem CID54709935
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one
SMILESCCCCC1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C10H14O4/c1-3-4-5-7-9(12)8(6(2)11)10(13)14-7/h7,12H,3-5H2,1-2H3
InChIKeyZPJKYAAFJHQXBQ-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
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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Related Compounds

3-Acetyl-5-methyltetronic acid
CID 54689135
(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 54690056
decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727415
tetradecyl (2R)-3-hydroxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727420
2(5H)Furanone, 3-butyl-4-hydroxy-
CID 54676120
cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54684901
octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54705237
2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 54715093
Carlosic acid methyl ester
CID 122391261
2-[(2R)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
CID 163031854
Mitrafungidione
CID 170989942

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one?
The IUPAC name of 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one (CID 54709935) is 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one is CCCCC1OC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one?
The InChIKey is ZPJKYAAFJHQXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-4-5-7-9(12)8(6(2)11)10(13)14-7/h7,12H,3-5H2,1-2H3.
What are the key properties of 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one?
4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one has a molecular weight of 198.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 54709935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).