ethyl 2-(hydroperoxymethyl)prop-2-enoate

C6H10O4 — CID 19795051

IUPACethyl 2-(hydroperoxymethyl)prop-2-enoate
SMILESC=C(COO)C(=O)OCC
InChIInChI=1S/C6H10O4/c1-3-9-6(7)5(2)4-10-8/h8H,2-4H2,1H3
InChIKeyKWDXKMKHFWZCBB-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.60
Rot. Bonds4

About ethyl 2-(hydroperoxymethyl)prop-2-enoate

ethyl 2-(hydroperoxymethyl)prop-2-enoate (PubChem CID 19795051) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is ethyl 2-(hydroperoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(hydroperoxymethyl)prop-2-enoate
PubChem CID19795051
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Nameethyl 2-(hydroperoxymethyl)prop-2-enoate
SMILESC=C(COO)C(=O)OCC
InChIInChI=1S/C6H10O4/c1-3-9-6(7)5(2)4-10-8/h8H,2-4H2,1H3
InChIKeyKWDXKMKHFWZCBB-UHFFFAOYSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
ethyl 2-(methoxymethoxymethyl)prop-2-enoate
CID 15153939
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
ethyl 2-(phosphorosomethoxymethoxymethyl)prop-2-enoate
CID 87600703
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]prop-2-enoate
CID 112586950
ethyl 2-[2-(2-methylpropoxy)ethoxymethyl]prop-2-enoate
CID 106446640
ethyl 2-(2,2,3,3,3-pentafluoropropoxymethyl)prop-2-enoate
CID 139681010
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroperoxymethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(hydroperoxymethyl)prop-2-enoate (CID 19795051) is ethyl 2-(hydroperoxymethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(hydroperoxymethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(hydroperoxymethyl)prop-2-enoate is C=C(COO)C(=O)OCC.
What is the InChIKey of ethyl 2-(hydroperoxymethyl)prop-2-enoate?
The InChIKey is KWDXKMKHFWZCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-3-9-6(7)5(2)4-10-8/h8H,2-4H2,1H3.
What are the key properties of ethyl 2-(hydroperoxymethyl)prop-2-enoate?
ethyl 2-(hydroperoxymethyl)prop-2-enoate has a molecular weight of 146.14 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroperoxymethyl)prop-2-enoate is sourced from PubChem (CID 19795051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).