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

C8H12O4 — CID 14239148

IUPAC5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
SMILESCOC1=C(C)C(=O)OC1(C)CO
InChIInChI=1S/C8H12O4/c1-5-6(11-3)8(2,4-9)12-7(5)10/h9H,4H2,1-3H3
InChIKeyBLMIUWROOHAFDB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.21
Rot. Bonds2

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

5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one (PubChem CID 14239148) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
PubChem CID14239148
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
SMILESCOC1=C(C)C(=O)OC1(C)CO
InChIInChI=1S/C8H12O4/c1-5-6(11-3)8(2,4-9)12-7(5)10/h9H,4H2,1-3H3
InChIKeyBLMIUWROOHAFDB-UHFFFAOYSA-N
XLogP0.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one?
The IUPAC name of 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one (CID 14239148) is 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one?
The canonical SMILES for 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one is COC1=C(C)C(=O)OC1(C)CO.
What is the InChIKey of 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one?
The InChIKey is BLMIUWROOHAFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-6(11-3)8(2,4-9)12-7(5)10/h9H,4H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one?
5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one is sourced from PubChem (CID 14239148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).