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

C11H14O6 — CID 20695352

IUPACpropyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESCCCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C11H14O6/c1-3-4-15-11(13)9-5-8(7(2)17-14)6-10(12)16-9/h5-7,14H,3-4H2,1-2H3
InChIKeyIDCTUUMGWPTDJH-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.76
Rot. Bonds5

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

propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (PubChem CID 20695352) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
PubChem CID20695352
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namepropyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESCCCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C11H14O6/c1-3-4-15-11(13)9-5-8(7(2)17-14)6-10(12)16-9/h5-7,14H,3-4H2,1-2H3
InChIKeyIDCTUUMGWPTDJH-UHFFFAOYSA-N
XLogP1.76
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Di-O-acetylkojic acid
CID 96492
methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
4-ethyl-2H-pyran-2-one-6-carboxylic acid
CID 14516694
(S)-3-hydroxy-5-methyl-6-(2-hydroxypropyl)-2H-pyran-2-one
CID 168059137
Ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
CID 14516685
Ethyl 5-(2-fluoroprop-2-enylidene)-4-methylidenefuran-2-carboxylate
CID 123541911
Ethyl 6-methyl-4,8-dioxopyrano[3,4-b]pyran-2-carboxylate
CID 11736801
Dimethyl 4-cyclohepta-2,4,6-trien-1-ylidenepyran-2,6-dicarboxylate
CID 12370078
propan-2-yl (E)-2-(3-methylbut-2-enoxy)pent-2-enoate
CID 21580937
Ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
CID 45076193
Ethyl 6-oxo-3-propylpyran-2-carboxylate
CID 164685051
Ethyl 3-methyl-6-oxopyran-2-carboxylate
CID 164685513

Frequently Asked Questions

What is the IUPAC name of propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The IUPAC name of propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (CID 20695352) is propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.
What is the SMILES notation for propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The canonical SMILES for propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is CCCOC(=O)c1cc(C(C)OO)cc(=O)o1.
What is the InChIKey of propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The InChIKey is IDCTUUMGWPTDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-4-15-11(13)9-5-8(7(2)17-14)6-10(12)16-9/h5-7,14H,3-4H2,1-2H3.
What are the key properties of propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is sourced from PubChem (CID 20695352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).