6-hydroperoxy-2,2,6-trimethylpyran-3-one

C8H12O4 — CID 15526397

IUPAC6-hydroperoxy-2,2,6-trimethylpyran-3-one
SMILESCC1(OO)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C8H12O4/c1-7(2)6(9)4-5-8(3,11-7)12-10/h4-5,10H,1-3H3
InChIKeyJVHDCGZGGBGQMN-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds1

About 6-hydroperoxy-2,2,6-trimethylpyran-3-one

6-hydroperoxy-2,2,6-trimethylpyran-3-one (PubChem CID 15526397) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 6-hydroperoxy-2,2,6-trimethylpyran-3-one.

Molecular Properties

Compound Name6-hydroperoxy-2,2,6-trimethylpyran-3-one
PubChem CID15526397
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name6-hydroperoxy-2,2,6-trimethylpyran-3-one
SMILESCC1(OO)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C8H12O4/c1-7(2)6(9)4-5-8(3,11-7)12-10/h4-5,10H,1-3H3
InChIKeyJVHDCGZGGBGQMN-UHFFFAOYSA-N
XLogP1.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6,6-Dimethylpyran-2,5-dione
CID 11018948
6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
6-Tert-butylperoxy-6-methylpyran-3-one
CID 11401384
2,6-Diethyl-6-hydroxy-2-methylpyran-3-one
CID 134860262
6-Ethyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058249
2,2-Diethyl-6-hydroxy-6-methylpyran-3-one
CID 135059633
6-Hydroxy-2,2-dimethyl-6-propylpyran-3-one
CID 135075746
1-Hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 14087803
2,2,6,6-Tetramethylpyran-3-one
CID 14929331
6-Methoxy-2,2,6-trimethylpyran-3-one
CID 11008346
4-Hydroxy-6-methoxy-2,2,6-trimethylpyran-3-one
CID 11084563
6-Hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one
CID 15526396

Frequently Asked Questions

What is the IUPAC name of 6-hydroperoxy-2,2,6-trimethylpyran-3-one?
The IUPAC name of 6-hydroperoxy-2,2,6-trimethylpyran-3-one (CID 15526397) is 6-hydroperoxy-2,2,6-trimethylpyran-3-one.
What is the SMILES notation for 6-hydroperoxy-2,2,6-trimethylpyran-3-one?
The canonical SMILES for 6-hydroperoxy-2,2,6-trimethylpyran-3-one is CC1(OO)C=CC(=O)C(C)(C)O1.
What is the InChIKey of 6-hydroperoxy-2,2,6-trimethylpyran-3-one?
The InChIKey is JVHDCGZGGBGQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(2)6(9)4-5-8(3,11-7)12-10/h4-5,10H,1-3H3.
What are the key properties of 6-hydroperoxy-2,2,6-trimethylpyran-3-one?
6-hydroperoxy-2,2,6-trimethylpyran-3-one has a molecular weight of 172.18 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxy-2,2,6-trimethylpyran-3-one is sourced from PubChem (CID 15526397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).