3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one

C9H12O4 — CID 54720138

IUPAC3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one
SMILESCCC1(C)OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C9H12O4/c1-4-9(3)7(11)6(5(2)10)8(12)13-9/h11H,4H2,1-3H3
InChIKeyQLCCICNXPZEATD-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds2

About 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one

3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one (PubChem CID 54720138) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one
PubChem CID54720138
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one
SMILESCCC1(C)OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C9H12O4/c1-4-9(3)7(11)6(5(2)10)8(12)13-9/h11H,4H2,1-3H3
InChIKeyQLCCICNXPZEATD-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

3-Acetyl-5-methyltetronic acid
CID 54689135
Mitrafungidione
CID 170989942
(S)-3-acetyl-4-hydroxy-5-methylfuran-2(5H)-one
CID 54684874
2-Acetyltetronic acid
CID 54689134
Tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate
CID 54680717
(2S)-3-hydroxy-2-methyl-4-propanoyl-2H-furan-5-one
CID 101619141
3-Acetyl-4-methoxy-5,5-dimethylfuran-2-one
CID 13032271
4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one
CID 54709935
2-(4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 60171516
Sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate
CID 20645592
4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one
CID 54709909
5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
CID 54709915

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one?
The IUPAC name of 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one (CID 54720138) is 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one.
What is the SMILES notation for 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one?
The canonical SMILES for 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one is CCC1(C)OC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one?
The InChIKey is QLCCICNXPZEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-9(3)7(11)6(5(2)10)8(12)13-9/h11H,4H2,1-3H3.
What are the key properties of 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one?
3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one has a molecular weight of 184.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one is sourced from PubChem (CID 54720138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).