ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate

C14H24O6 — CID 46894908

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

About ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate

ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate (PubChem CID 46894908) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate
PubChem CID46894908
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nameethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate
SMILESCCOC(=O)CCC(OOC(C)(C)C)(C(C)=O)C(C)=O
InChIInChI=1S/C14H24O6/c1-7-18-12(17)8-9-14(10(2)15,11(3)16)20-19-13(4,5)6/h7-9H2,1-6H3
InChIKeyHYITYIWJEODPFE-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate?
The IUPAC name of ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate (CID 46894908) is ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate.
What is the SMILES notation for ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate?
The canonical SMILES for ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate is CCOC(=O)CCC(OOC(C)(C)C)(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate?
The InChIKey is HYITYIWJEODPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-7-18-12(17)8-9-14(10(2)15,11(3)16)20-19-13(4,5)6/h7-9H2,1-6H3.
What are the key properties of ethyl 4-acetyl-4-tert-butylperoxy-5-oxohexanoate?
ethyl 4-acetyl-4-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 4-acetyl-4-tert-butylperoxy-5-oxohexanoate is sourced from PubChem (CID 46894908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).