ethyl 1-methylperoxyethyl carbonate

C6H12O5 — CID 21355719

IUPACethyl 1-methylperoxyethyl carbonate
SMILESCCOC(=O)OC(C)OOC
InChIInChI=1S/C6H12O5/c1-4-9-6(7)10-5(2)11-8-3/h5H,4H2,1-3H3
InChIKeyQNIYXGGUTWUHCW-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.08
Rot. Bonds4

About ethyl 1-methylperoxyethyl carbonate

ethyl 1-methylperoxyethyl carbonate (PubChem CID 21355719) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is ethyl 1-methylperoxyethyl carbonate.

Molecular Properties

Compound Nameethyl 1-methylperoxyethyl carbonate
PubChem CID21355719
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Nameethyl 1-methylperoxyethyl carbonate
SMILESCCOC(=O)OC(C)OOC
InChIInChI=1S/C6H12O5/c1-4-9-6(7)10-5(2)11-8-3/h5H,4H2,1-3H3
InChIKeyQNIYXGGUTWUHCW-UHFFFAOYSA-N
XLogP1.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Diethyl Pyrocarbonate
CID 3051
1,1-Ethanediol, 1,1-diacetate
CID 222536
Methanol, 1,1-diethoxy-, 1-acetate
CID 84166
Diethyl peroxydicarbonate
CID 61756
Diethyl peroxydicar-bonate
CID 87452228
Propanediol diformate
CID 90964252
2-Fluoroethoxymethyl methyl carbonate
CID 58051865
Fluoro 1-fluorooxycarbonyloxyethyl carbonate
CID 177250610
[Acetyloxy(ethoxy)methyl] acetate
CID 289332
1-Ethoxyethyl formate
CID 21596796
1-Ethoxyethyl ethaneperoxoate
CID 17872475
1-Carboxyoxyethyl methyl carbonate
CID 17889143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylperoxyethyl carbonate?
The IUPAC name of ethyl 1-methylperoxyethyl carbonate (CID 21355719) is ethyl 1-methylperoxyethyl carbonate.
What is the SMILES notation for ethyl 1-methylperoxyethyl carbonate?
The canonical SMILES for ethyl 1-methylperoxyethyl carbonate is CCOC(=O)OC(C)OOC.
What is the InChIKey of ethyl 1-methylperoxyethyl carbonate?
The InChIKey is QNIYXGGUTWUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5/c1-4-9-6(7)10-5(2)11-8-3/h5H,4H2,1-3H3.
What are the key properties of ethyl 1-methylperoxyethyl carbonate?
ethyl 1-methylperoxyethyl carbonate has a molecular weight of 164.16 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylperoxyethyl carbonate is sourced from PubChem (CID 21355719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).