4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one

C7H10O4 — CID 54718629

IUPAC4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one
SMILESCC1=C(O)C(C)(CO)OC1=O
InChIInChI=1S/C7H10O4/c1-4-5(9)7(2,3-8)11-6(4)10/h8-9H,3H2,1-2H3
InChIKeyYBPRNZMXDKHEDR-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.13
Rot. Bonds1

About 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one

4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one (PubChem CID 54718629) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one
PubChem CID54718629
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one
SMILESCC1=C(O)C(C)(CO)OC1=O
InChIInChI=1S/C7H10O4/c1-4-5(9)7(2,3-8)11-6(4)10/h8-9H,3H2,1-2H3
InChIKeyYBPRNZMXDKHEDR-UHFFFAOYSA-N
XLogP0.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one?
The IUPAC name of 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one (CID 54718629) is 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one.
What is the SMILES notation for 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one?
The canonical SMILES for 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one is CC1=C(O)C(C)(CO)OC1=O.
What is the InChIKey of 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one?
The InChIKey is YBPRNZMXDKHEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-5(9)7(2,3-8)11-6(4)10/h8-9H,3H2,1-2H3.
What are the key properties of 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one?
4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one has a molecular weight of 158.15 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(hydroxymethyl)-3,5-dimethylfuran-2-one is sourced from PubChem (CID 54718629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).