ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate

C14H22O5 — CID 20648278

IUPACethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate
SMILESCCOOCC1=C(C)OC(C)=C(C(=O)OCC)C1C
InChIInChI=1S/C14H22O5/c1-6-16-14(15)13-9(3)12(8-18-17-7-2)10(4)19-11(13)5/h9H,6-8H2,1-5H3
InChIKeyHMGUQVFOSPABIY-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.73
Rot. Bonds6

About ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate

ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate (PubChem CID 20648278) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate
PubChem CID20648278
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate
SMILESCCOOCC1=C(C)OC(C)=C(C(=O)OCC)C1C
InChIInChI=1S/C14H22O5/c1-6-16-14(15)13-9(3)12(8-18-17-7-2)10(4)19-11(13)5/h9H,6-8H2,1-5H3
InChIKeyHMGUQVFOSPABIY-UHFFFAOYSA-N
XLogP2.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate (CID 20648278) is ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate is CCOOCC1=C(C)OC(C)=C(C(=O)OCC)C1C.
What is the InChIKey of ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate?
The InChIKey is HMGUQVFOSPABIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-16-14(15)13-9(3)12(8-18-17-7-2)10(4)19-11(13)5/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate?
ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 20648278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).