3-hydroxy-3-methyl-2H-pyran-4-one

C6H8O3 — CID 19802319

IUPAC3-hydroxy-3-methyl-2H-pyran-4-one
SMILESCC1(O)COC=CC1=O
InChIInChI=1S/C6H8O3/c1-6(8)4-9-3-2-5(6)7/h2-3,8H,4H2,1H3
InChIKeySYZWIYBGIWZIFL-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.15
Rot. Bonds

About 3-hydroxy-3-methyl-2H-pyran-4-one

3-hydroxy-3-methyl-2H-pyran-4-one (PubChem CID 19802319) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-2H-pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-2H-pyran-4-one
PubChem CID19802319
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-hydroxy-3-methyl-2H-pyran-4-one
SMILESCC1(O)COC=CC1=O
InChIInChI=1S/C6H8O3/c1-6(8)4-9-3-2-5(6)7/h2-3,8H,4H2,1H3
InChIKeySYZWIYBGIWZIFL-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-2H-pyran-4-one?
The IUPAC name of 3-hydroxy-3-methyl-2H-pyran-4-one (CID 19802319) is 3-hydroxy-3-methyl-2H-pyran-4-one.
What is the SMILES notation for 3-hydroxy-3-methyl-2H-pyran-4-one?
The canonical SMILES for 3-hydroxy-3-methyl-2H-pyran-4-one is CC1(O)COC=CC1=O.
What is the InChIKey of 3-hydroxy-3-methyl-2H-pyran-4-one?
The InChIKey is SYZWIYBGIWZIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-6(8)4-9-3-2-5(6)7/h2-3,8H,4H2,1H3.
What are the key properties of 3-hydroxy-3-methyl-2H-pyran-4-one?
3-hydroxy-3-methyl-2H-pyran-4-one has a molecular weight of 128.13 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-2H-pyran-4-one is sourced from PubChem (CID 19802319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).