(2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one

C8H12O4 — CID 58936968

IUPAC(2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one
SMILESCOOC[C@@]1(C)CC(=O)C=CO1
InChIInChI=1S/C8H12O4/c1-8(6-12-10-2)5-7(9)3-4-11-8/h3-4H,5-6H2,1-2H3/t8-/m1/s1
InChIKeyFNZFTWZOJFHRRA-MRVPVSSYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds3

About (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one

(2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one (PubChem CID 58936968) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one
PubChem CID58936968
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one
SMILESCOOC[C@@]1(C)CC(=O)C=CO1
InChIInChI=1S/C8H12O4/c1-8(6-12-10-2)5-7(9)3-4-11-8/h3-4H,5-6H2,1-2H3/t8-/m1/s1
InChIKeyFNZFTWZOJFHRRA-MRVPVSSYSA-N
XLogP0.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one?
The IUPAC name of (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one (CID 58936968) is (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one.
What is the SMILES notation for (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one?
The canonical SMILES for (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one is COOC[C@@]1(C)CC(=O)C=CO1.
What is the InChIKey of (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one?
The InChIKey is FNZFTWZOJFHRRA-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(6-12-10-2)5-7(9)3-4-11-8/h3-4H,5-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one?
(2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one has a molecular weight of 172.18 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-(methylperoxymethyl)-3H-pyran-4-one is sourced from PubChem (CID 58936968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).