ethyl prop-2-eneperoxoate

C5H8O3 — CID 18352416

IUPACethyl prop-2-eneperoxoate
SMILESC=CC(=O)OOCC
InChIInChI=1S/C5H8O3/c1-3-5(6)8-7-4-2/h3H,1,4H2,2H3
InChIKeyRBVLUTAXWVILBT-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.67
Rot. Bonds3

About ethyl prop-2-eneperoxoate

ethyl prop-2-eneperoxoate (PubChem CID 18352416) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is ethyl prop-2-eneperoxoate.

Molecular Properties

Compound Nameethyl prop-2-eneperoxoate
PubChem CID18352416
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Nameethyl prop-2-eneperoxoate
SMILESC=CC(=O)OOCC
InChIInChI=1S/C5H8O3/c1-3-5(6)8-7-4-2/h3H,1,4H2,2H3
InChIKeyRBVLUTAXWVILBT-UHFFFAOYSA-N
XLogP0.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
CID 159398856
ethyl prop-2-eneperoxoate;imidazolidin-2-one
CID 175137257
ethyl 2-oxoethaneperoxoate
CID 18324539
decyl prop-2-eneperoxoate
CID 151851991
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
but-1-ene;methyl prop-2-eneperoxoate
CID 157272796
ethyl 2-iminoethaneperoxoate
CID 174251053
trimethoxysilyloxymethyl prop-2-eneperoxoate
CID 151754564
bis(methyl prop-2-enoate);propane
CID 160610529

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-eneperoxoate?
The IUPAC name of ethyl prop-2-eneperoxoate (CID 18352416) is ethyl prop-2-eneperoxoate.
What is the SMILES notation for ethyl prop-2-eneperoxoate?
The canonical SMILES for ethyl prop-2-eneperoxoate is C=CC(=O)OOCC.
What is the InChIKey of ethyl prop-2-eneperoxoate?
The InChIKey is RBVLUTAXWVILBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-3-5(6)8-7-4-2/h3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-eneperoxoate?
ethyl prop-2-eneperoxoate has a molecular weight of 116.12 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-eneperoxoate is sourced from PubChem (CID 18352416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).