ethyl 4-oxo-4-prop-2-enylperoxybutanoate

C9H14O5 — CID 159924805

IUPACethyl 4-oxo-4-prop-2-enylperoxybutanoate
SMILESC=CCOOC(=O)CCC(=O)OCC
InChIInChI=1S/C9H14O5/c1-3-7-13-14-9(11)6-5-8(10)12-4-2/h3H,1,4-7H2,2H3
InChIKeyNYWISLIUQPXJNR-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.99
Rot. Bonds7

About ethyl 4-oxo-4-prop-2-enylperoxybutanoate

ethyl 4-oxo-4-prop-2-enylperoxybutanoate (PubChem CID 159924805) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl 4-oxo-4-prop-2-enylperoxybutanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-prop-2-enylperoxybutanoate
PubChem CID159924805
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameethyl 4-oxo-4-prop-2-enylperoxybutanoate
SMILESC=CCOOC(=O)CCC(=O)OCC
InChIInChI=1S/C9H14O5/c1-3-7-13-14-9(11)6-5-8(10)12-4-2/h3H,1,4-7H2,2H3
InChIKeyNYWISLIUQPXJNR-UHFFFAOYSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl decaneperoxoate
CID 150777769
ethyl pent-4-enoate;dihydrochloride
CID 175912482
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1-O-ethyl 4-O-formyl butanedioate
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ethyl hept-6-enoate
CID 560341
ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate
CID 88874996
diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate
CID 24976205
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl 4-formylpent-4-enoate
CID 13223493
ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate
CID 101044650
ethyl (4Z)-4-methoxyhepta-4,6-dienoate
CID 13483537
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-prop-2-enylperoxybutanoate?
The IUPAC name of ethyl 4-oxo-4-prop-2-enylperoxybutanoate (CID 159924805) is ethyl 4-oxo-4-prop-2-enylperoxybutanoate.
What is the SMILES notation for ethyl 4-oxo-4-prop-2-enylperoxybutanoate?
The canonical SMILES for ethyl 4-oxo-4-prop-2-enylperoxybutanoate is C=CCOOC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-4-prop-2-enylperoxybutanoate?
The InChIKey is NYWISLIUQPXJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-7-13-14-9(11)6-5-8(10)12-4-2/h3H,1,4-7H2,2H3.
What are the key properties of ethyl 4-oxo-4-prop-2-enylperoxybutanoate?
ethyl 4-oxo-4-prop-2-enylperoxybutanoate has a molecular weight of 202.21 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-prop-2-enylperoxybutanoate is sourced from PubChem (CID 159924805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).