4-methylfuran-3-one

C5H6O2 — CID 12711593

IUPAC4-methylfuran-3-one
SMILESCC1=COCC1=O
InChIInChI=1S/C5H6O2/c1-4-2-7-3-5(4)6/h2H,3H2,1H3
InChIKeyHYTQAYNEIKEQGR-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.49
Rot. Bonds

About 4-methylfuran-3-one

4-methylfuran-3-one (PubChem CID 12711593) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 4-methylfuran-3-one.

Molecular Properties

Compound Name4-methylfuran-3-one
PubChem CID12711593
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name4-methylfuran-3-one
SMILESCC1=COCC1=O
InChIInChI=1S/C5H6O2/c1-4-2-7-3-5(4)6/h2H,3H2,1H3
InChIKeyHYTQAYNEIKEQGR-UHFFFAOYSA-N
XLogP0.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylfuran-3-one?
The IUPAC name of 4-methylfuran-3-one (CID 12711593) is 4-methylfuran-3-one.
What is the SMILES notation for 4-methylfuran-3-one?
The canonical SMILES for 4-methylfuran-3-one is CC1=COCC1=O.
What is the InChIKey of 4-methylfuran-3-one?
The InChIKey is HYTQAYNEIKEQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-4-2-7-3-5(4)6/h2H,3H2,1H3.
What are the key properties of 4-methylfuran-3-one?
4-methylfuran-3-one has a molecular weight of 98.10 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylfuran-3-one is sourced from PubChem (CID 12711593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).