3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one

C8H10O4 — CID 54709934

IUPAC3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one
SMILESCC(=O)C1=C(O)C(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4(9)5-6(10)8(2,3)12-7(5)11/h10H,1-3H3
InChIKeyQQUHSMIUJJKOLB-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds1

About 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one

3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one (PubChem CID 54709934) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one
PubChem CID54709934
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one
SMILESCC(=O)C1=C(O)C(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4(9)5-6(10)8(2,3)12-7(5)11/h10H,1-3H3
InChIKeyQQUHSMIUJJKOLB-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.72
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
ethyl (E)-2-acetyl-3-hydroxybut-2-enoate
CID 54712655
Tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate
CID 54680717
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54717272
(2S)-3-hydroxy-2-methyl-4-propanoyl-2H-furan-5-one
CID 101619141
3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54749175
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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one (CID 54709934) is 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one is CC(=O)C1=C(O)C(C)(C)OC1=O.
What is the InChIKey of 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one?
The InChIKey is QQUHSMIUJJKOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)5-6(10)8(2,3)12-7(5)11/h10H,1-3H3.
What are the key properties of 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one?
3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one has a molecular weight of 170.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-5,5-dimethylfuran-2-one is sourced from PubChem (CID 54709934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).