4-hydroxy-2,2,6,6-tetramethylpyran-3-one

C9H14O3 — CID 130026984

IUPAC4-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)C=C(O)C(=O)C(C)(C)O1
InChIInChI=1S/C9H14O3/c1-8(2)5-6(10)7(11)9(3,4)12-8/h5,10H,1-4H3
InChIKeyXXEWVBIJZPTVRB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.58
Rot. Bonds

About 4-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 130026984) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID130026984
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)C=C(O)C(=O)C(C)(C)O1
InChIInChI=1S/C9H14O3/c1-8(2)5-6(10)7(11)9(3,4)12-8/h5,10H,1-4H3
InChIKeyXXEWVBIJZPTVRB-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 130026984) is 4-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-hydroxy-2,2,6,6-tetramethylpyran-3-one is CC1(C)C=C(O)C(=O)C(C)(C)O1.
What is the InChIKey of 4-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is XXEWVBIJZPTVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(2)5-6(10)7(11)9(3,4)12-8/h5,10H,1-4H3.
What are the key properties of 4-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 130026984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).