ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate

C10H14O5 — CID 10943835

IUPACethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@H](C)OO)oc1C
InChIInChI=1S/C10H14O5/c1-4-13-10(11)8-5-9(7(3)15-12)14-6(8)2/h5,7,12H,4H2,1-3H3/t7-/m0/s1
InChIKeyWRPMIDGXURHTOD-ZETCQYMHSA-N
MW214.22 g/mol
LogP2.32
Rot. Bonds4

About ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate

ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate (PubChem CID 10943835) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate
PubChem CID10943835
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@H](C)OO)oc1C
InChIInChI=1S/C10H14O5/c1-4-13-10(11)8-5-9(7(3)15-12)14-6(8)2/h5,7,12H,4H2,1-3H3/t7-/m0/s1
InChIKeyWRPMIDGXURHTOD-ZETCQYMHSA-N
XLogP2.32
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
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 2-methyl-5-[(1R,2R)-1,2,3-trihydroxypropyl]furan-3-carboxylate
CID 11288010
ethyl 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-2-methylfuran-3-carboxylate
CID 100985601
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
3-methylbutyl 2,5-dimethylfuran-3-carboxylate
CID 78832539
ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate
CID 10199999
ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate
CID 134856562
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
propan-2-yl 5-ethyl-2-methylfuran-3-carboxylate
CID 139747350
ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate
CID 170872119
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
diethyl phthalazine-6,7-dicarboxylate
CID 13115748

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate (CID 10943835) is ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate is CCOC(=O)c1cc([C@H](C)OO)oc1C.
What is the InChIKey of ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate?
The InChIKey is WRPMIDGXURHTOD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-13-10(11)8-5-9(7(3)15-12)14-6(8)2/h5,7,12H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate?
ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 10943835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).