ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate

C14H24O6 — CID 46894774

IUPACethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)(OOC(C)(C)C)C(C)=O
InChIInChI=1S/C14H24O6/c1-7-18-12(17)14(11(3)16,9-8-10(2)15)20-19-13(4,5)6/h7-9H2,1-6H3
InChIKeyMHXWKUJITSEDMV-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.99
Rot. Bonds8

About ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate

ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate (PubChem CID 46894774) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate
PubChem CID46894774
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nameethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)(OOC(C)(C)C)C(C)=O
InChIInChI=1S/C14H24O6/c1-7-18-12(17)14(11(3)16,9-8-10(2)15)20-19-13(4,5)6/h7-9H2,1-6H3
InChIKeyMHXWKUJITSEDMV-UHFFFAOYSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
ethyl 2-chloro-2-cyano-5-oxohexanoate
CID 24976746
1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 59379790
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
ethyl 2-butoxy-2-ethyl-3-oxobutanoate
CID 174929475
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate?
The IUPAC name of ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate (CID 46894774) is ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate.
What is the SMILES notation for ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate?
The canonical SMILES for ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate is CCOC(=O)C(CCC(C)=O)(OOC(C)(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate?
The InChIKey is MHXWKUJITSEDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-7-18-12(17)14(11(3)16,9-8-10(2)15)20-19-13(4,5)6/h7-9H2,1-6H3.
What are the key properties of ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate?
ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate has a molecular weight of 288.34 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate is sourced from PubChem (CID 46894774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).