2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one

C10H14O4 — CID 18780368

IUPAC2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one
SMILESCC(=O)C(O)CC1(C)OC(C)=CC1=O
InChIInChI=1S/C10H14O4/c1-6-4-9(13)10(3,14-6)5-8(12)7(2)11/h4,8,12H,5H2,1-3H3
InChIKeyVBNQCMXVRUWYNE-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.59
Rot. Bonds3

About 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one

2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one (PubChem CID 18780368) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one
PubChem CID18780368
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one
SMILESCC(=O)C(O)CC1(C)OC(C)=CC1=O
InChIInChI=1S/C10H14O4/c1-6-4-9(13)10(3,14-6)5-8(12)7(2)11/h4,8,12H,5H2,1-3H3
InChIKeyVBNQCMXVRUWYNE-UHFFFAOYSA-N
XLogP0.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one?
The IUPAC name of 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one (CID 18780368) is 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one.
What is the SMILES notation for 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one?
The canonical SMILES for 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one is CC(=O)C(O)CC1(C)OC(C)=CC1=O.
What is the InChIKey of 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one?
The InChIKey is VBNQCMXVRUWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-9(13)10(3,14-6)5-8(12)7(2)11/h4,8,12H,5H2,1-3H3.
What are the key properties of 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one?
2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-oxobutyl)-2,5-dimethylfuran-3-one is sourced from PubChem (CID 18780368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).