diethyl 2-benzyl-2-tert-butylperoxypropanedioate

C18H26O6 — CID 46894910

IUPACdiethyl 2-benzyl-2-tert-butylperoxypropanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H26O6/c1-6-21-15(19)18(16(20)22-7-2,24-23-17(3,4)5)13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3
InChIKeyBIXSJZLLZPYULT-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.84
Rot. Bonds8

About diethyl 2-benzyl-2-tert-butylperoxypropanedioate

diethyl 2-benzyl-2-tert-butylperoxypropanedioate (PubChem CID 46894910) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is diethyl 2-benzyl-2-tert-butylperoxypropanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-tert-butylperoxypropanedioate
PubChem CID46894910
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namediethyl 2-benzyl-2-tert-butylperoxypropanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H26O6/c1-6-21-15(19)18(16(20)22-7-2,24-23-17(3,4)5)13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3
InChIKeyBIXSJZLLZPYULT-UHFFFAOYSA-N
XLogP2.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.84
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 diethyl 2-benzyl-2-tert-butylperoxypropanedioate?
The IUPAC name of diethyl 2-benzyl-2-tert-butylperoxypropanedioate (CID 46894910) is diethyl 2-benzyl-2-tert-butylperoxypropanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-tert-butylperoxypropanedioate?
The canonical SMILES for diethyl 2-benzyl-2-tert-butylperoxypropanedioate is CCOC(=O)C(Cc1ccccc1)(OOC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-tert-butylperoxypropanedioate?
The InChIKey is BIXSJZLLZPYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-21-15(19)18(16(20)22-7-2,24-23-17(3,4)5)13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3.
What are the key properties of diethyl 2-benzyl-2-tert-butylperoxypropanedioate?
diethyl 2-benzyl-2-tert-butylperoxypropanedioate has a molecular weight of 338.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-tert-butylperoxypropanedioate is sourced from PubChem (CID 46894910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).