6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one

C9H14O4 — CID 15526396

IUPAC6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one
SMILESCC(C)C1OC(C)(OO)C=CC1=O
InChIInChI=1S/C9H14O4/c1-6(2)8-7(10)4-5-9(3,12-8)13-11/h4-6,8,11H,1-3H3
InChIKeySRFHXUVZJMLAMH-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.37
Rot. Bonds2

About 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one

6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one (PubChem CID 15526396) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one.

Molecular Properties

Compound Name6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one
PubChem CID15526396
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one
SMILESCC(C)C1OC(C)(OO)C=CC1=O
InChIInChI=1S/C9H14O4/c1-6(2)8-7(10)4-5-9(3,12-8)13-11/h4-6,8,11H,1-3H3
InChIKeySRFHXUVZJMLAMH-UHFFFAOYSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.37
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

2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
6-Hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 11194577
(2R,6S)-6-hydroxy-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11975691
(6S)-2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041218
(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
CID 45139862
(2R)-6-hydroxy-6-methyl-2-(2-methylbut-3-en-2-yl)pyran-3-one
CID 45139863
(2R)-6-hydroxy-6-methyl-2-prop-2-enylpyran-3-one
CID 130623308
(2R)-5-acetyl-6-hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 134860607
6-Hydroxy-6-methyl-2-(2-methylpropyl)pyran-3-one
CID 164676822
6-Ethoxy-2-(propan-2-yl)-2H-pyran-3(6H)-one
CID 13041085
2-Ethyl-6-hydroxy-6-methylpyran-3-one
CID 15189168
5-Oxo-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-yl acetate
CID 15917836

Frequently Asked Questions

What is the IUPAC name of 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one?
The IUPAC name of 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one (CID 15526396) is 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one.
What is the SMILES notation for 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one?
The canonical SMILES for 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one is CC(C)C1OC(C)(OO)C=CC1=O.
What is the InChIKey of 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one?
The InChIKey is SRFHXUVZJMLAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)8-7(10)4-5-9(3,12-8)13-11/h4-6,8,11H,1-3H3.
What are the key properties of 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one?
6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one has a molecular weight of 186.21 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxy-6-methyl-2-propan-2-ylpyran-3-one is sourced from PubChem (CID 15526396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).