propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate

C12H14O8 — CID 20695351

IUPACpropanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESCCC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C12H14O8/c1-3-10(13)17-6-18-12(15)9-4-8(7(2)20-16)5-11(14)19-9/h4-5,7,16H,3,6H2,1-2H3
InChIKeyJDHFLEQOGKTGCG-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.26
Rot. Bonds6

About propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate

propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (PubChem CID 20695351) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Namepropanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
PubChem CID20695351
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Namepropanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESCCC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C12H14O8/c1-3-10(13)17-6-18-12(15)9-4-8(7(2)20-16)5-11(14)19-9/h4-5,7,16H,3,6H2,1-2H3
InChIKeyJDHFLEQOGKTGCG-UHFFFAOYSA-N
XLogP1.26
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate
CID 20695348
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate
CID 20695349
Ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695350
Propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695352
Bis(2-hydroxypropyl) 6-oxopyran-2,4-dicarboxylate
CID 69990411
4,6-Diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methanediol
CID 91290525
Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 91509714
[2-[4-Methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141076006
[2-[2-Methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141076181
4,6-Diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol
CID 157069650
Bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 159448034
Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 160524824

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The IUPAC name of propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (CID 20695351) is propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.
What is the SMILES notation for propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The canonical SMILES for propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is CCC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1.
What is the InChIKey of propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The InChIKey is JDHFLEQOGKTGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c1-3-10(13)17-6-18-12(15)9-4-8(7(2)20-16)5-11(14)19-9/h4-5,7,16H,3,6H2,1-2H3.
What are the key properties of propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate has a molecular weight of 286.24 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is sourced from PubChem (CID 20695351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).