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

C6H8O3 — CID 10931451

IUPAC3-hydroxy-5,5-dimethylfuran-2-one
SMILESCC1(C)C=C(O)C(=O)O1
InChIInChI=1S/C6H8O3/c1-6(2)3-4(7)5(8)9-6/h3,7H,1-2H3
InChIKeyJGDMRHRPEMVLEU-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.76
Rot. Bonds

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

3-hydroxy-5,5-dimethylfuran-2-one (PubChem CID 10931451) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethylfuran-2-one
PubChem CID10931451
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-hydroxy-5,5-dimethylfuran-2-one
SMILESCC1(C)C=C(O)C(=O)O1
InChIInChI=1S/C6H8O3/c1-6(2)3-4(7)5(8)9-6/h3,7H,1-2H3
InChIKeyJGDMRHRPEMVLEU-UHFFFAOYSA-N
XLogP0.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethylfuran-2-one?
The IUPAC name of 3-hydroxy-5,5-dimethylfuran-2-one (CID 10931451) is 3-hydroxy-5,5-dimethylfuran-2-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethylfuran-2-one?
The canonical SMILES for 3-hydroxy-5,5-dimethylfuran-2-one is CC1(C)C=C(O)C(=O)O1.
What is the InChIKey of 3-hydroxy-5,5-dimethylfuran-2-one?
The InChIKey is JGDMRHRPEMVLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-6(2)3-4(7)5(8)9-6/h3,7H,1-2H3.
What are the key properties of 3-hydroxy-5,5-dimethylfuran-2-one?
3-hydroxy-5,5-dimethylfuran-2-one has a molecular weight of 128.13 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethylfuran-2-one is sourced from PubChem (CID 10931451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).