methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate

C12H18O5 — CID 20648279

IUPACmethyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate
SMILESCOOCC1=C(C)OC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C12H18O5/c1-7-10(6-16-15-5)8(2)17-9(3)11(7)12(13)14-4/h7H,6H2,1-5H3
InChIKeyZCPKKYSHUBHKFH-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.95
Rot. Bonds4

About methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate

methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate (PubChem CID 20648279) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate
PubChem CID20648279
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate
SMILESCOOCC1=C(C)OC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C12H18O5/c1-7-10(6-16-15-5)8(2)17-9(3)11(7)12(13)14-4/h7H,6H2,1-5H3
InChIKeyZCPKKYSHUBHKFH-UHFFFAOYSA-N
XLogP1.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
Mls000737884
CID 222209
ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
CID 139146516
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
2-[6-Oxo-tetrahydro-pyran-(2e)-ylidene]-propionic acid ethyl ester
CID 13047924
Ethyl 6-methyl-2-methylidene-3,4-dihydropyran-5-carboxylate
CID 15175277
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
Ethyl 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 92016912

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate (CID 20648279) is methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate is COOCC1=C(C)OC(C)=C(C(=O)OC)C1C.
What is the InChIKey of methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate?
The InChIKey is ZCPKKYSHUBHKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-7-10(6-16-15-5)8(2)17-9(3)11(7)12(13)14-4/h7H,6H2,1-5H3.
What are the key properties of methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate?
methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 20648279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).